(3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

C19H23ClO2 — CID 68965257

IUPAC(3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1C(=O)/C(=C/c2ccc(Cl)cc2)C[C@@]2(C)C1CCC[C@@H]2O
InChIInChI=1S/C19H23ClO2/c1-12-16-4-3-5-17(21)19(16,2)11-14(18(12)22)10-13-6-8-15(20)9-7-13/h6-10,12,16-17,21H,3-5,11H2,1-2H3/b14-10+/t12?,16?,17-,19-/m0/s1
InChIKeyDVUXALDNKXYEOT-SGWKEPJFSA-N
MW318.84 g/mol
LogP4.50
Rot. Bonds1

About (3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

(3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 68965257) has the molecular formula C19H23ClO2 and a molecular weight of 318.84 g/mol. Its IUPAC name is (3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID68965257
Molecular FormulaC19H23ClO2
Molecular Weight318.84 g/mol
Exact Mass318.14
IUPAC Name(3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1C(=O)/C(=C/c2ccc(Cl)cc2)C[C@@]2(C)C1CCC[C@@H]2O
InChIInChI=1S/C19H23ClO2/c1-12-16-4-3-5-17(21)19(16,2)11-14(18(12)22)10-13-6-8-15(20)9-7-13/h6-10,12,16-17,21H,3-5,11H2,1-2H3/b14-10+/t12?,16?,17-,19-/m0/s1
InChIKeyDVUXALDNKXYEOT-SGWKEPJFSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 68965257) is (3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is CC1C(=O)/C(=C/c2ccc(Cl)cc2)C[C@@]2(C)C1CCC[C@@H]2O.
What is the InChIKey of (3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is DVUXALDNKXYEOT-SGWKEPJFSA-N. The full InChI is InChI=1S/C19H23ClO2/c1-12-16-4-3-5-17(21)19(16,2)11-14(18(12)22)10-13-6-8-15(20)9-7-13/h6-10,12,16-17,21H,3-5,11H2,1-2H3/b14-10+/t12?,16?,17-,19-/m0/s1.
What are the key properties of (3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 318.84 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 68965257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).