[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol

C21H22O6S — CID 10763628

IUPAC[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CC(CO)(CO)C2)cc1
InChIInChI=1S/C21H22O6S/c1-28(24,25)16-5-2-14(3-6-16)17-9-21(11-22,12-23)10-18(17)15-4-7-19-20(8-15)27-13-26-19/h2-8,22-23H,9-13H2,1H3
InChIKeyJHINKPYUSLNTIQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.49
Rot. Bonds5

About [3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol

[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol (PubChem CID 10763628) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
PubChem CID10763628
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CC(CO)(CO)C2)cc1
InChIInChI=1S/C21H22O6S/c1-28(24,25)16-5-2-14(3-6-16)17-9-21(11-22,12-23)10-18(17)15-4-7-19-20(8-15)27-13-26-19/h2-8,22-23H,9-13H2,1H3
InChIKeyJHINKPYUSLNTIQ-UHFFFAOYSA-N
XLogP2.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclohexylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10133748
5-Cycloheptylidenemethyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10221647
5-[4,5-Difluoro-2-[4-(methylsulfonyl)phenyl]phenyl]-1,3-benzodioxole
CID 10500466
5-[6-(4-Methanesulfonyl-phenyl)-spiro[2.4]hept-5-en-5-yl]-benzo[1,3]dioxole
CID 10619035
4-(2-Benzo[1,3]dioxol-5-yl-cyclopent-1-enyl)-benzenesulfonamide
CID 10665073
5-[2-(4-Methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzo[1,3]dioxole
CID 10712340
5-(4-Fluoro-phenyl)-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 10761664
2-[4-[2-(1,3-Dioxolan-2-yl)ethylsulfonyl]phenoxy]-5-ethylphenol
CID 59191228
5-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]-1,3-benzodioxole
CID 44138126
5-[2,3-Difluoro-6-(4-methylsulfonylphenyl)phenyl]-1,3-benzodioxole
CID 44394061
4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 44394206
5-Benzyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]dioxole
CID 9969153

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol (CID 10763628) is [3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol is CS(=O)(=O)c1ccc(C2=C(c3ccc4c(c3)OCO4)CC(CO)(CO)C2)cc1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
The InChIKey is JHINKPYUSLNTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6S/c1-28(24,25)16-5-2-14(3-6-16)17-9-21(11-22,12-23)10-18(17)15-4-7-19-20(8-15)27-13-26-19/h2-8,22-23H,9-13H2,1H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol?
[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol has a molecular weight of 402.47 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol is sourced from PubChem (CID 10763628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).