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

C18H22O2S — CID 11673870

IUPAC(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2sccc2C)C1=O
InChIInChI=1S/C18H22O2S/c1-11-7-8-21-15(11)9-13-10-18(3)14(12(2)17(13)20)5-4-6-16(18)19/h7-9,16,19H,4-6,10H2,1-3H3/b13-9+/t16-,18-/m0/s1
InChIKeyTZYSESHQAWVGKA-NONGLAFWSA-N
MW302.44 g/mol
LogP4.28
Rot. Bonds1

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

(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 11673870) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID11673870
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2sccc2C)C1=O
InChIInChI=1S/C18H22O2S/c1-11-7-8-21-15(11)9-13-10-18(3)14(12(2)17(13)20)5-4-6-16(18)19/h7-9,16,19H,4-6,10H2,1-3H3/b13-9+/t16-,18-/m0/s1
InChIKeyTZYSESHQAWVGKA-NONGLAFWSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 11673870) is (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\c2sccc2C)C1=O.
What is the InChIKey of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is TZYSESHQAWVGKA-NONGLAFWSA-N. The full InChI is InChI=1S/C18H22O2S/c1-11-7-8-21-15(11)9-13-10-18(3)14(12(2)17(13)20)5-4-6-16(18)19/h7-9,16,19H,4-6,10H2,1-3H3/b13-9+/t16-,18-/m0/s1.
What are the key properties of (3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-5-hydroxy-1,4a-dimethyl-3-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 302.44 g/mol, XLogP of 4.28, 1 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-[(3-methylthiophen-2-yl)methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 11673870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).