(3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

C15H21ClO — CID 23425284

IUPAC(3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCC1=CC[C@@]2(C)C(=C(C)C(=O)[C@@H](Cl)[C@@H]2C)CC1
InChIInChI=1S/C15H21ClO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13H,5-6,8H2,1-4H3/t11-,13-,15+/m0/s1
InChIKeyJLPKHJCHSNYJEA-CORIIIEPSA-N
MW252.78 g/mol
LogP4.27
Rot. Bonds

About (3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

(3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (PubChem CID 23425284) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is (3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.

Molecular Properties

Compound Name(3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
PubChem CID23425284
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name(3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCC1=CC[C@@]2(C)C(=C(C)C(=O)[C@@H](Cl)[C@@H]2C)CC1
InChIInChI=1S/C15H21ClO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13H,5-6,8H2,1-4H3/t11-,13-,15+/m0/s1
InChIKeyJLPKHJCHSNYJEA-CORIIIEPSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.27
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'}

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Related Compounds

3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 74051470
3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 85107318
(4E,8E,11S,12R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(15),4,8-triene
CID 11334785
(1S,5E,10S)-1,5,8,8-tetramethylbicyclo[8.1.0]undec-5-en-2-one
CID 42608140
2,5-dimethylcyclohept-4-en-1-one
CID 11815431
1,8-dimethylspiro[4.5]dec-8-en-4-one
CID 10997609
4,4,7-trimethylcycloundeca-2,6,10-trien-1-one
CID 74348357
4-(fluoromethyl)-1,4-dimethylcyclohexene
CID 123219541
(6S)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-one
CID 71393641
2,2,4a,6a,9-pentamethyl-1,3,4,5,6,7,10,11-octahydrocyclohepta[a]naphthalene
CID 162814665
1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 76962993
4-methyl-1-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
CID 14806091

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The IUPAC name of (3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (CID 23425284) is (3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.
What is the SMILES notation for (3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The canonical SMILES for (3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is CC1=CC[C@@]2(C)C(=C(C)C(=O)[C@@H](Cl)[C@@H]2C)CC1.
What is the InChIKey of (3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The InChIKey is JLPKHJCHSNYJEA-CORIIIEPSA-N. The full InChI is InChI=1S/C15H21ClO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13H,5-6,8H2,1-4H3/t11-,13-,15+/m0/s1.
What are the key properties of (3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
(3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one has a molecular weight of 252.78 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aR)-3-chloro-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is sourced from PubChem (CID 23425284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).