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

C20H26O2S — CID 68965164

IUPAC(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESCSc1ccc(/C=C2\CCC3[C@H](C)C(O)CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C20H26O2S/c1-13-17-9-6-15(12-14-4-7-16(23-3)8-5-14)19(22)20(17,2)11-10-18(13)21/h4-5,7-8,12-13,17-18,21H,6,9-11H2,1-3H3/b15-12+/t13-,17?,18?,20-/m0/s1
InChIKeyGHZRMKRITQCZBW-VURPGPQDSA-N
MW330.49 g/mol
LogP4.57
Rot. Bonds2

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

(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (PubChem CID 68965164) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
PubChem CID68965164
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
SMILESCSc1ccc(/C=C2\CCC3[C@H](C)C(O)CC[C@]3(C)C2=O)cc1
InChIInChI=1S/C20H26O2S/c1-13-17-9-6-15(12-14-4-7-16(23-3)8-5-14)19(22)20(17,2)11-10-18(13)21/h4-5,7-8,12-13,17-18,21H,6,9-11H2,1-3H3/b15-12+/t13-,17?,18?,20-/m0/s1
InChIKeyGHZRMKRITQCZBW-VURPGPQDSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.57
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 (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The IUPAC name of (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one (CID 68965164) is (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one.
What is the SMILES notation for (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The canonical SMILES for (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is CSc1ccc(/C=C2\CCC3[C@H](C)C(O)CC[C@]3(C)C2=O)cc1.
What is the InChIKey of (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
The InChIKey is GHZRMKRITQCZBW-VURPGPQDSA-N. The full InChI is InChI=1S/C20H26O2S/c1-13-17-9-6-15(12-14-4-7-16(23-3)8-5-14)19(22)20(17,2)11-10-18(13)21/h4-5,7-8,12-13,17-18,21H,6,9-11H2,1-3H3/b15-12+/t13-,17?,18?,20-/m0/s1.
What are the key properties of (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one?
(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one has a molecular weight of 330.49 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-[(4-methylsulfanylphenyl)methylidene]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one is sourced from PubChem (CID 68965164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).