(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

C27H30O6S — CID 72696684

IUPAC(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
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@@H]3C4=C(CC(C)(C)CC4=O)O[C@@H]3O[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C27H30O6S/c1-17-9-11-19(12-10-17)34(29,30)25-22(16-31-15-18-7-5-4-6-8-18)33-26-24(25)23-20(28)13-27(2,3)14-21(23)32-26/h4-12,22,24-26H,13-16H2,1-3H3/t22-,24+,25-,26-/m1/s1
InChIKeyUIXZKOZZSHAXLU-BIGMCNFVSA-N
MW482.60 g/mol
LogP4.37
Rot. Bonds6

About (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

(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 (PubChem CID 72696684) has the molecular formula C27H30O6S and a molecular weight of 482.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72696684
Molecular FormulaC27H30O6S
Molecular Weight482.60 g/mol
Exact Mass482.18
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)[C@H]2[C@@H]3C4=C(CC(C)(C)CC4=O)O[C@@H]3O[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C27H30O6S/c1-17-9-11-19(12-10-17)34(29,30)25-22(16-31-15-18-7-5-4-6-8-18)33-26-24(25)23-20(28)13-27(2,3)14-21(23)32-26/h4-12,22,24-26H,13-16H2,1-3H3/t22-,24+,25-,26-/m1/s1
InChIKeyUIXZKOZZSHAXLU-BIGMCNFVSA-N
XLogP4.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxamide
CID 72696681
methyl (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696816
(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
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
CID 16743144
2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methylphenyl)sulfonylpropanal
CID 16743145
methyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 16743311
methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 16743485
methyl (3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 16743486
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
[(2R,3S,3aR,6aS)-3-(4-methylphenyl)sulfonyl-5-phenyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]-phenylmethanone
CID 72696551
methyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696552
ethyl (2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696553

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)[C@H]2[C@@H]3C4=C(CC(C)(C)CC4=O)O[C@@H]3O[C@@H]2COCc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is UIXZKOZZSHAXLU-BIGMCNFVSA-N. The full InChI is InChI=1S/C27H30O6S/c1-17-9-11-19(12-10-17)34(29,30)25-22(16-31-15-18-7-5-4-6-8-18)33-26-24(25)23-20(28)13-27(2,3)14-21(23)32-26/h4-12,22,24-26H,13-16H2,1-3H3/t22-,24+,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.60 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72696684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).