(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

C18H20O6S — CID 72697104

IUPAC(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
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@@H]3C4=C(CCCC4=O)O[C@@H]3O[C@@H]2CO)cc1
InChIInChI=1S/C18H20O6S/c1-10-5-7-11(8-6-10)25(21,22)17-14(9-19)24-18-16(17)15-12(20)3-2-4-13(15)23-18/h5-8,14,16-19H,2-4,9H2,1H3/t14-,16+,17-,18-/m1/s1
InChIKeyRUKGKALGNKAMES-BZZMCLGOSA-N
MW364.42 g/mol
LogP1.51
Rot. Bonds3

About (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

(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 (PubChem CID 72697104) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72697104
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@@H]3C4=C(CCCC4=O)O[C@@H]3O[C@@H]2CO)cc1
InChIInChI=1S/C18H20O6S/c1-10-5-7-11(8-6-10)25(21,22)17-14(9-19)24-18-16(17)15-12(20)3-2-4-13(15)23-18/h5-8,14,16-19H,2-4,9H2,1H3/t14-,16+,17-,18-/m1/s1
InChIKeyRUKGKALGNKAMES-BZZMCLGOSA-N
XLogP1.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-5-phenyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone
CID 72696960
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
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)-1-(4-methylphenyl)sulfonyl-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-8-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)[C@H]2[C@@H]3C4=C(CCCC4=O)O[C@@H]3O[C@@H]2CO)cc1.
What is the InChIKey of (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?
The InChIKey is RUKGKALGNKAMES-BZZMCLGOSA-N. The full InChI is InChI=1S/C18H20O6S/c1-10-5-7-11(8-6-10)25(21,22)17-14(9-19)24-18-16(17)15-12(20)3-2-4-13(15)23-18/h5-8,14,16-19H,2-4,9H2,1H3/t14-,16+,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.42 g/mol, XLogP of 1.51, 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)-1-(4-methylphenyl)sulfonyl-2,3a,5,6,7,8b-hexahydro-1H-furo[2,3-b][1]benzofuran-8-one is sourced from PubChem (CID 72697104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).