(4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C19H22O2S — CID 68966848

IUPAC(4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCSc1ccc(C=C2C[C@@]3(C)C(=CC2=O)CCC[C@@H]3O)cc1
InChIInChI=1S/C19H22O2S/c1-19-12-14(10-13-6-8-16(22-2)9-7-13)17(20)11-15(19)4-3-5-18(19)21/h6-11,18,21H,3-5,12H2,1-2H3/t18-,19-/m0/s1
InChIKeyBYHMBALUOCQZPX-OALUTQOASA-N
MW314.45 g/mol
LogP4.24
Rot. Bonds2

About (4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68966848) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is (4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68966848
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name(4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCSc1ccc(C=C2C[C@@]3(C)C(=CC2=O)CCC[C@@H]3O)cc1
InChIInChI=1S/C19H22O2S/c1-19-12-14(10-13-6-8-16(22-2)9-7-13)17(20)11-15(19)4-3-5-18(19)21/h6-11,18,21H,3-5,12H2,1-2H3/t18-,19-/m0/s1
InChIKeyBYHMBALUOCQZPX-OALUTQOASA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68966848) is (4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CSc1ccc(C=C2C[C@@]3(C)C(=CC2=O)CCC[C@@H]3O)cc1.
What is the InChIKey of (4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is BYHMBALUOCQZPX-OALUTQOASA-N. The full InChI is InChI=1S/C19H22O2S/c1-19-12-14(10-13-6-8-16(22-2)9-7-13)17(20)11-15(19)4-3-5-18(19)21/h6-11,18,21H,3-5,12H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 314.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-hydroxy-4a-methyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68966848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).