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

C22H26O2S — CID 68962660

IUPAC(3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=CC[C@@]12C(=CC(=O)/C(=C/c3ccc(SC)cc3)[C@@H]1C)CCC[C@@H]2O
InChIInChI=1S/C22H26O2S/c1-4-12-22-15(2)19(13-16-8-10-18(25-3)11-9-16)20(23)14-17(22)6-5-7-21(22)24/h4,8-11,13-15,21,24H,1,5-7,12H2,2-3H3/b19-13+/t15-,21-,22-/m0/s1
InChIKeyUCOSODKAILXNMF-OWQCZZHCSA-N
MW354.52 g/mol
LogP5.04
Rot. Bonds4

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

(3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68962660) has the molecular formula C22H26O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is (3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68962660
Molecular FormulaC22H26O2S
Molecular Weight354.52 g/mol
Exact Mass354.17
IUPAC Name(3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=CC[C@@]12C(=CC(=O)/C(=C/c3ccc(SC)cc3)[C@@H]1C)CCC[C@@H]2O
InChIInChI=1S/C22H26O2S/c1-4-12-22-15(2)19(13-16-8-10-18(25-3)11-9-16)20(23)14-17(22)6-5-7-21(22)24/h4,8-11,13-15,21,24H,1,5-7,12H2,2-3H3/b19-13+/t15-,21-,22-/m0/s1
InChIKeyUCOSODKAILXNMF-OWQCZZHCSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68962660) is (3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C=CC[C@@]12C(=CC(=O)/C(=C/c3ccc(SC)cc3)[C@@H]1C)CCC[C@@H]2O.
What is the InChIKey of (3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is UCOSODKAILXNMF-OWQCZZHCSA-N. The full InChI is InChI=1S/C22H26O2S/c1-4-12-22-15(2)19(13-16-8-10-18(25-3)11-9-16)20(23)14-17(22)6-5-7-21(22)24/h4,8-11,13-15,21,24H,1,5-7,12H2,2-3H3/b19-13+/t15-,21-,22-/m0/s1.
What are the key properties of (3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4R,4aS,5S)-5-hydroxy-4-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 354.52 g/mol, XLogP of 5.04, 4 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-methyl-3-[(4-methylsulfanylphenyl)methylidene]-4a-prop-2-enyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68962660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).