(3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one

C12H17ClO — CID 129273899

IUPAC(3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one
SMILESC[C@@]1(Cl)C(=O)CC2CC/C=C\CCC21
InChIInChI=1S/C12H17ClO/c1-12(13)10-7-5-3-2-4-6-9(10)8-11(12)14/h2-3,9-10H,4-8H2,1H3/b3-2-/t9?,10?,12-/m0/s1
InChIKeyXUDLYMYWKQXKTQ-YOTSWXHWSA-N
MW212.72 g/mol
LogP3.32
Rot. Bonds

About (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one

(3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one (PubChem CID 129273899) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one.

Molecular Properties

Compound Name(3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one
PubChem CID129273899
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name(3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one
SMILESC[C@@]1(Cl)C(=O)CC2CC/C=C\CCC21
InChIInChI=1S/C12H17ClO/c1-12(13)10-7-5-3-2-4-6-9(10)8-11(12)14/h2-3,9-10H,4-8H2,1H3/b3-2-/t9?,10?,12-/m0/s1
InChIKeyXUDLYMYWKQXKTQ-YOTSWXHWSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 85377373
(1R,2S,7R,10R)-3,3,7-trimethyltricyclo[5.5.0.02,10]dodecan-8-one
CID 134922448
4-cyclohept-4-en-1-yl-3,3-dimethylcycloheptene
CID 54052123
2-chloro-3-ethoxy-2-methylcyclobutan-1-one
CID 130038321
(1S,8S)-bicyclo[6.1.0]non-4-ene
CID 95564639
(3R)-2,2-dichloro-3-cyclohexylcyclobutan-1-one
CID 129321055
(1S,4E,8S)-9,9-dibromobicyclo[6.1.0]non-4-ene
CID 98156795
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796
(1R,5R,6R)-tricyclo[4.2.2.01,5]decan-8-one
CID 95858532
(1S,5S,6S)-tricyclo[4.2.2.01,5]decan-8-one
CID 99726601
(4Z)-8-chlorocyclooct-4-en-1-one
CID 11019145

Frequently Asked Questions

What is the IUPAC name of (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one?
The IUPAC name of (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one (CID 129273899) is (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one.
What is the SMILES notation for (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one?
The canonical SMILES for (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one is C[C@@]1(Cl)C(=O)CC2CC/C=C\CCC21.
What is the InChIKey of (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one?
The InChIKey is XUDLYMYWKQXKTQ-YOTSWXHWSA-N. The full InChI is InChI=1S/C12H17ClO/c1-12(13)10-7-5-3-2-4-6-9(10)8-11(12)14/h2-3,9-10H,4-8H2,1H3/b3-2-/t9?,10?,12-/m0/s1.
What are the key properties of (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one?
(3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one has a molecular weight of 212.72 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z)-3-chloro-3-methyl-3a,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulen-2-one is sourced from PubChem (CID 129273899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).