[3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate

C20H18O7S — CID 102280687

IUPAC[3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)oc(=O)c2C(=O)CCc2ccco2)cc1
InChIInChI=1S/C20H18O7S/c1-13-5-8-16(9-6-13)28(23,24)27-18-12-14(2)26-20(22)19(18)17(21)10-7-15-4-3-11-25-15/h3-6,8-9,11-12H,7,10H2,1-2H3
InChIKeyUVEDHAVXTUAVGX-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.43
Rot. Bonds7

About [3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate

[3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate (PubChem CID 102280687) has the molecular formula C20H18O7S and a molecular weight of 402.42 g/mol. Its IUPAC name is [3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
PubChem CID102280687
Molecular FormulaC20H18O7S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name[3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)oc(=O)c2C(=O)CCc2ccco2)cc1
InChIInChI=1S/C20H18O7S/c1-13-5-8-16(9-6-13)28(23,24)27-18-12-14(2)26-20(22)19(18)17(21)10-7-15-4-3-11-25-15/h3-6,8-9,11-12H,7,10H2,1-2H3
InChIKeyUVEDHAVXTUAVGX-UHFFFAOYSA-N
XLogP3.43
TPSA103.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-(furan-2-yl)propan-1-one
CID 105098345
[3-[3-(furan-2-yl)propyl]-6-methyl-2-oxopyran-4-yl] 2,2-dimethylpropanoate
CID 102247234
1-(2,6-difluoro-3-methylphenyl)-3-(furan-2-yl)propan-1-one
CID 105124464
(2-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 88654841
4-(furan-2-yl)-1-(2-methoxy-5-methylphenyl)butan-2-one
CID 105085257
2-(furan-2-ylmethyl)butyl 4-methylbenzenesulfonate
CID 21301478
1-(4-fluoro-3-methylphenyl)-3-(furan-2-yl)propan-1-one
CID 105095849
3-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 105097418
[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
CID 14275063
[3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135191
1-(3,5-difluorophenyl)-3-(furan-2-yl)propan-1-one
CID 105095139
N-[2-(furan-2-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 110733528

Frequently Asked Questions

What is the IUPAC name of [3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate (CID 102280687) is [3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C)oc(=O)c2C(=O)CCc2ccco2)cc1.
What is the InChIKey of [3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate?
The InChIKey is UVEDHAVXTUAVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7S/c1-13-5-8-16(9-6-13)28(23,24)27-18-12-14(2)26-20(22)19(18)17(21)10-7-15-4-3-11-25-15/h3-6,8-9,11-12H,7,10H2,1-2H3.
What are the key properties of [3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate?
[3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate has a molecular weight of 402.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(furan-2-yl)propanoyl]-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102280687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).