(1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one

C20H24O6S — CID 72697236

IUPAC(1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@@H]3C4=C(CC(C)(C)CC4=O)O[C@@H]3O[C@@H]2CO)cc1
InChIInChI=1S/C20H24O6S/c1-11-4-6-12(7-5-11)27(23,24)18-15(10-21)26-19-17(18)16-13(22)8-20(2,3)9-14(16)25-19/h4-7,15,17-19,21H,8-10H2,1-3H3/t15-,17+,18-,19-/m1/s1
InChIKeyDZKWQOARAGRMDZ-QXCFHYIPSA-N
MW392.47 g/mol
LogP2.14
Rot. Bonds3

About (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one

(1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one (PubChem CID 72697236) has the molecular formula C20H24O6S and a molecular weight of 392.47 g/mol. Its IUPAC name is (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one.

Molecular Properties

Compound Name(1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
PubChem CID72697236
Molecular FormulaC20H24O6S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Name(1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@@H]3C4=C(CC(C)(C)CC4=O)O[C@@H]3O[C@@H]2CO)cc1
InChIInChI=1S/C20H24O6S/c1-11-4-6-12(7-5-11)27(23,24)18-15(10-21)26-19-17(18)16-13(22)8-20(2,3)9-14(16)25-19/h4-7,15,17-19,21H,8-10H2,1-3H3/t15-,17+,18-,19-/m1/s1
InChIKeyDZKWQOARAGRMDZ-QXCFHYIPSA-N
XLogP2.14
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one with MolForge

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Related Compounds

1-[(1S,2S,4R,6R)-8-methyl-2-(4-methylphenyl)sulfonyl-5,7-dioxatricyclo[4.3.0.02,4]non-8-en-9-yl]ethanone
CID 72697237
1-[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
CID 72696550
(1S,2R,3aS,8bR)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 72696684
1-[(2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
CID 72696815
1-[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
CID 72696959
methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72697098
ethyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72697099
(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
CID 72697102
(1S,2R,3aS,8bR)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-8-one
CID 72697104
1-[(1R,6R,7S)-7-methoxy-4-methyl-9-(4-methylphenyl)sulfonyl-3,8-dioxabicyclo[4.2.1]non-4-en-5-yl]ethanone
CID 72697240

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one?
The IUPAC name of (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one (CID 72697236) is (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one.
What is the SMILES notation for (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one?
The canonical SMILES for (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one is Cc1ccc(S(=O)(=O)[C@H]2[C@@H]3C4=C(CC(C)(C)CC4=O)O[C@@H]3O[C@@H]2CO)cc1.
What is the InChIKey of (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one?
The InChIKey is DZKWQOARAGRMDZ-QXCFHYIPSA-N. The full InChI is InChI=1S/C20H24O6S/c1-11-4-6-12(7-5-11)27(23,24)18-15(10-21)26-19-17(18)16-13(22)8-20(2,3)9-14(16)25-19/h4-7,15,17-19,21H,8-10H2,1-3H3/t15-,17+,18-,19-/m1/s1.
What are the key properties of (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one?
(1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one has a molecular weight of 392.47 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aS,8bR)-2-(hydroxymethyl)-6,6-dimethyl-1-(4-methylphenyl)sulfonyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one is sourced from PubChem (CID 72697236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).