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

C20H26O2S — CID 11580758

IUPAC(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCSc1ccc(/C=C2\C[C@@]3(C)C(CCC[C@@H]3O)C(C)C2=O)cc1
InChIInChI=1S/C20H26O2S/c1-13-17-5-4-6-18(21)20(17,2)12-15(19(13)22)11-14-7-9-16(23-3)10-8-14/h7-11,13,17-18,21H,4-6,12H2,1-3H3/b15-11+/t13?,17?,18-,20-/m0/s1
InChIKeyQHTXVHBLDJPCFG-DBECYMPUSA-N
MW330.49 g/mol
LogP4.57
Rot. Bonds2

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

(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 11580758) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID11580758
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCSc1ccc(/C=C2\C[C@@]3(C)C(CCC[C@@H]3O)C(C)C2=O)cc1
InChIInChI=1S/C20H26O2S/c1-13-17-5-4-6-18(21)20(17,2)12-15(19(13)22)11-14-7-9-16(23-3)10-8-14/h7-11,13,17-18,21H,4-6,12H2,1-3H3/b15-11+/t13?,17?,18-,20-/m0/s1
InChIKeyQHTXVHBLDJPCFG-DBECYMPUSA-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 (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 11580758) is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is CSc1ccc(/C=C2\C[C@@]3(C)C(CCC[C@@H]3O)C(C)C2=O)cc1.
What is the InChIKey of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is QHTXVHBLDJPCFG-DBECYMPUSA-N. The full InChI is InChI=1S/C20H26O2S/c1-13-17-5-4-6-18(21)20(17,2)12-15(19(13)22)11-14-7-9-16(23-3)10-8-14/h7-11,13,17-18,21H,4-6,12H2,1-3H3/b15-11+/t13?,17?,18-,20-/m0/s1.
What are the key properties of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-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 (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(4-methylsulfanylphenyl)methylidene]-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 11580758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).