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A1AQV : Summary

Code

A1AQV

One-letter code

X

Molecule name

chlordecone

Synonyms

(1R,1as,3s,3aR,4r,5ar,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene-2,2-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,1as,3s,3aR,4r,5ar,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene-2,2-diol
OpenEye OEToolkits 3.1.0.0 (2~{S},3~{R},7~{R},8~{S})-1,2,3,4,6,7,8,9,10,10-decakis(chloranyl)pentacyclo[5.3.0.0^{2,6}.0^{3,9}.0^{4,8}]decane-5,5-diol

Formula

C10 H2 Cl10 O2

Formal charge

0

Molecular weight

508.652 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClC12C3(Cl)C4(Cl)C5(Cl)C3(Cl)C(O)(O)C1(Cl)C5(Cl)C2(Cl)C4(Cl)Cl
SMILES CACTVS 3.385 OC1(O)C2(Cl)[C]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C]3(Cl)C1(Cl)[C]5(Cl)[C]24Cl
SMILES OpenEye OEToolkits 3.1.0.0 C12(C3(C4(C5(C3(C(C1(C5(C2(C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 OC1(O)C2(Cl)[C@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@]3(Cl)C1(Cl)[C@@]5(Cl)[C@@]24Cl
Canonical SMILES OpenEye OEToolkits 3.1.0.0 [C@]12([C@@]3(C4([C@]5(C3(C(C1([C@]5(C2(C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl

IUPAC InChI

InChI=1S/C10H2Cl10O2/c11-1-2(12)6(16)4(14)3(13,5(1,15)9(6,19)20)7(1,17)10(21,22)8(2,4)18/h21-22H/t1-,2+,3+,4-,5+,6-,7-,8+

IUPAC InChI key

RGFMILSPOLVADO-DYXRAMCBSA-N
A1AQV

wwPDB Information

Atom count

24 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-05-06

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned