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

C20H24O2S — CID 68969331

IUPAC(3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCSc1ccc(/C=C2/C(=O)C=C3CCC[C@H](O)[C@@]3(C)[C@H]2C)cc1
InChIInChI=1S/C20H24O2S/c1-13-17(11-14-7-9-16(23-3)10-8-14)18(21)12-15-5-4-6-19(22)20(13,15)2/h7-13,19,22H,4-6H2,1-3H3/b17-11+/t13-,19-,20-/m0/s1
InChIKeyJWIQFWTXLYPTFC-KOCPIOHSSA-N
MW328.48 g/mol
LogP4.49
Rot. Bonds2

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

(3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68969331) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is (3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68969331
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name(3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCSc1ccc(/C=C2/C(=O)C=C3CCC[C@H](O)[C@@]3(C)[C@H]2C)cc1
InChIInChI=1S/C20H24O2S/c1-13-17(11-14-7-9-16(23-3)10-8-14)18(21)12-15-5-4-6-19(22)20(13,15)2/h7-13,19,22H,4-6H2,1-3H3/b17-11+/t13-,19-,20-/m0/s1
InChIKeyJWIQFWTXLYPTFC-KOCPIOHSSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.49
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 (3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68969331) is (3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CSc1ccc(/C=C2/C(=O)C=C3CCC[C@H](O)[C@@]3(C)[C@H]2C)cc1.
What is the InChIKey of (3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is JWIQFWTXLYPTFC-KOCPIOHSSA-N. The full InChI is InChI=1S/C20H24O2S/c1-13-17(11-14-7-9-16(23-3)10-8-14)18(21)12-15-5-4-6-19(22)20(13,15)2/h7-13,19,22H,4-6H2,1-3H3/b17-11+/t13-,19-,20-/m0/s1.
What are the key properties of (3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 328.48 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,4aS,5S)-5-hydroxy-4,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68969331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).