(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

C20H32O3S — CID 168897151

IUPAC(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
SMILESCC1=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S(=O)C1CO
InChIInChI=1S/C20H32O3S/c1-13-7-6-10-20(4,5)16(13)9-8-14(2)19(22)17-11-15(3)18(12-21)24(17)23/h8,11,17-19,21-22H,6-7,9-10,12H2,1-5H3/b14-8+
InChIKeyPZHDLZVBVPFVGM-RIYZIHGNSA-N
MW352.54 g/mol
LogP3.65
Rot. Bonds5

About (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

(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 (PubChem CID 168897151) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168897151
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Name(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
SMILESCC1=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S(=O)C1CO
InChIInChI=1S/C20H32O3S/c1-13-7-6-10-20(4,5)16(13)9-8-14(2)19(22)17-11-15(3)18(12-21)24(17)23/h8,11,17-19,21-22H,6-7,9-10,12H2,1-5H3/b14-8+
InChIKeyPZHDLZVBVPFVGM-RIYZIHGNSA-N
XLogP3.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3-Methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
CID 392008
(E)-1-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 10928860
(E)-1-(3,4-dimethyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 10970224
(E)-1-[5-(methoxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl]-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-ol
CID 11111745
(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
2-Tert-butyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
CID 19598157
(4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate
CID 70894098
2,4-Ditert-butyl-6-(octylsulfanylmethylidene)cyclohexa-2,4-dien-1-ol
CID 141496153
[(3E,10E)-8,12-dihydroxy-3,10-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)dodeca-3,10-dienyl] thiohypoiodite;ethane
CID 141994363
Dibutyl-[(3-hydroxy-5,5-dimethylcyclohexen-1-yl)methyl]sulfanium
CID 145778214
2-Ethyl-4,4,6,6-tetrakis(octylsulfanylmethyl)cyclohex-2-en-1-ol
CID 154021840

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC(C(O)/C(C)=C/CC2=C(C)CCCC2(C)C)S(=O)C1CO.
What is the InChIKey of (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?
The InChIKey is PZHDLZVBVPFVGM-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H32O3S/c1-13-7-6-10-20(4,5)16(13)9-8-14(2)19(22)17-11-15(3)18(12-21)24(17)23/h8,11,17-19,21-22H,6-7,9-10,12H2,1-5H3/b14-8+.
What are the key properties of (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?
(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 has a molecular weight of 352.54 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168897151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).