1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one

C19H26O6S — CID 132514268

IUPAC1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one
SMILESCC(=O)CC1CC(C)CC2(O)OCC(O)CC12S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O6S/c1-13-8-15(9-14(2)20)18(11-16(21)12-25-19(18,22)10-13)26(23,24)17-6-4-3-5-7-17/h3-7,13,15-16,21-22H,8-12H2,1-2H3
InChIKeyOJHGPIOUKJTYNJ-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.69
Rot. Bonds4

About 1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one

1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one (PubChem CID 132514268) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one
PubChem CID132514268
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one
SMILESCC(=O)CC1CC(C)CC2(O)OCC(O)CC12S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O6S/c1-13-8-15(9-14(2)20)18(11-16(21)12-25-19(18,22)10-13)26(23,24)17-6-4-3-5-7-17/h3-7,13,15-16,21-22H,8-12H2,1-2H3
InChIKeyOJHGPIOUKJTYNJ-UHFFFAOYSA-N
XLogP1.69
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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

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Related Compounds

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-[(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-[(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
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
ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10410672
(3R,4aS,5S,6R,8R,8aS)-8-(benzenesulfonyl)-5,6-dihydroxy-3-methyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one
CID 101856047

Frequently Asked Questions

What is the IUPAC name of 1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one?
The IUPAC name of 1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one (CID 132514268) is 1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one.
What is the SMILES notation for 1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one?
The canonical SMILES for 1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one is CC(=O)CC1CC(C)CC2(O)OCC(O)CC12S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one?
The InChIKey is OJHGPIOUKJTYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6S/c1-13-8-15(9-14(2)20)18(11-16(21)12-25-19(18,22)10-13)26(23,24)17-6-4-3-5-7-17/h3-7,13,15-16,21-22H,8-12H2,1-2H3.
What are the key properties of 1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one?
1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one has a molecular weight of 382.48 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one is sourced from PubChem (CID 132514268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).