1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one

C19H26O6S — CID 139040775

IUPAC1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@@H](C)C[C@]2(O)O[C@@H](CO)C[C@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O6S/c1-13-8-15(9-14(2)21)18(11-16(12-20)25-19(18,22)10-13)26(23,24)17-6-4-3-5-7-17/h3-7,13,15-16,20,22H,8-12H2,1-2H3/t13-,15+,16-,18+,19+/m1/s1
InChIKeyUXIUNUZXCYMOHP-AYTJEOJGSA-N
MW382.48 g/mol
LogP1.69
Rot. Bonds5

About 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one

1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one (PubChem CID 139040775) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
PubChem CID139040775
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@@H](C)C[C@]2(O)O[C@@H](CO)C[C@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O6S/c1-13-8-15(9-14(2)21)18(11-16(12-20)25-19(18,22)10-13)26(23,24)17-6-4-3-5-7-17/h3-7,13,15-16,20,22H,8-12H2,1-2H3/t13-,15+,16-,18+,19+/m1/s1
InChIKeyUXIUNUZXCYMOHP-AYTJEOJGSA-N
XLogP1.69
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one with MolForge

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Related Compounds

(2S,3S,5R)-2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 71578777
2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 132514267
1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one
CID 132514268
methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate
CID 134981921
1-[(2R)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135033912
1-[(8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one
CID 135034004
1-[(2R)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135034223
2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 135034395
1-[(2S)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135034472
1-[(2S)-2-(azidomethyl)-3a-(benzenesulfonyl)-7a-hydroxy-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one
CID 135034473
1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one
CID 139040774
(2S,3S,5R)-2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 168330345

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one?
The IUPAC name of 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one (CID 139040775) is 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one?
The canonical SMILES for 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one is CC(=O)C[C@@H]1C[C@@H](C)C[C@]2(O)O[C@@H](CO)C[C@]12S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one?
The InChIKey is UXIUNUZXCYMOHP-AYTJEOJGSA-N. The full InChI is InChI=1S/C19H26O6S/c1-13-8-15(9-14(2)21)18(11-16(12-20)25-19(18,22)10-13)26(23,24)17-6-4-3-5-7-17/h3-7,13,15-16,20,22H,8-12H2,1-2H3/t13-,15+,16-,18+,19+/m1/s1.
What are the key properties of 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one?
1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one has a molecular weight of 382.48 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,4S,6R,7aS)-3a-(benzenesulfonyl)-7a-hydroxy-2-(hydroxymethyl)-6-methyl-2,3,4,5,6,7-hexahydro-1-benzofuran-4-yl]propan-2-one is sourced from PubChem (CID 139040775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).