(S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane (CHEBI:46099)

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ChEBI Name	*(S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane*

ChEBI ID	CHEBI:46099

ChEBI ASCII Name	(S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane

Definition	A 4-oxo monocarboxylic acid that is a synthetic musk fragrance and hydrophobic hapten with an indane core.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C20H28O3

Net Charge

Average Mass

316.43450

Monoisotopic Mass

316.20384

InChI

InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1

InChIKey

YUTXECPABXNXPU-DJJJIMSYSA-N

SMILES

CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	hapten Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.

Application(s):	fragrance A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.

ChEBI Ontology
Outgoing	(S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane (CHEBI:46099) has functional parent traseolide (CHEBI:63781) (S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane (CHEBI:46099) has role fragrance (CHEBI:48318) (S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane (CHEBI:46099) has role hapten (CHEBI:59174) (S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane (CHEBI:46099) is a 4-oxo monocarboxylic acid (CHEBI:35950) (S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane (CHEBI:46099) is a indanes (CHEBI:46940)

IUPAC Name

4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid

Synonyms	Sources
4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid	ChEBI
4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]butanoic acid	PDB
5-(3-carboxy-1-oxo-1-propyl)-1,1,2,6-tetramethyl-3-isopropylindane	ChEBI
TRAZEOLIDE	PDBeChem

Citation	Type	Source
10525411	PubMed citation	Europe PMC

Last Modified

24 January 2017

General Comment
2012-01-31	Use of the substituent prefix 'succinyl' for the 3-carboxypropanoyl group in the ChEBI Name follows biochemical usage.