[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol

C20H30O2S — CID 168897157

IUPAC[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol
SMILESCC1=CC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)S(=O)C1CO
InChIInChI=1S/C20H30O2S/c1-14(11-17-12-16(3)19(13-21)23(17)22)8-9-18-15(2)7-6-10-20(18,4)5/h8-9,11-12,17,19,21H,6-7,10,13H2,1-5H3/b9-8+,14-11+
InChIKeyQXUGWVPDOUPZFY-HUKVCQRGSA-N
MW334.53 g/mol
LogP4.45
Rot. Bonds4

About [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol

[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol (PubChem CID 168897157) has the molecular formula C20H30O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol.

Molecular Properties

Compound Name[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol
PubChem CID168897157
Molecular FormulaC20H30O2S
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol
SMILESCC1=CC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)S(=O)C1CO
InChIInChI=1S/C20H30O2S/c1-14(11-17-12-16(3)19(13-21)23(17)22)8-9-18-15(2)7-6-10-20(18,4)5/h8-9,11-12,17,19,21H,6-7,10,13H2,1-5H3/b9-8+,14-11+
InChIKeyQXUGWVPDOUPZFY-HUKVCQRGSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol with MolForge

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

Launch Full Analysis

Related Compounds

(E)-1-(1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 11141896
(E)-2-methyl-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 102067537
(3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol
CID 143048207
2-(1-Cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate
CID 163685823
(E)-1-[5-(hydroxymethyl)-4-methyl-1-oxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 168897151
(E)-1-[5-(methoxymethyl)-4-methyl-1-oxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 169871925
[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1,1-dioxo-2,5-dihydrothiophen-2-yl]methanol
CID 169871989
2-(1-Cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinic acid
CID 163685824

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol?
The IUPAC name of [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol (CID 168897157) is [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol.
What is the SMILES notation for [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol?
The canonical SMILES for [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol is CC1=CC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)S(=O)C1CO.
What is the InChIKey of [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol?
The InChIKey is QXUGWVPDOUPZFY-HUKVCQRGSA-N. The full InChI is InChI=1S/C20H30O2S/c1-14(11-17-12-16(3)19(13-21)23(17)22)8-9-18-15(2)7-6-10-20(18,4)5/h8-9,11-12,17,19,21H,6-7,10,13H2,1-5H3/b9-8+,14-11+.
What are the key properties of [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol?
[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol has a molecular weight of 334.53 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol is sourced from PubChem (CID 168897157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).