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

C17H20O6S — CID 72696959

IUPAC1-[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@@H]2O[C@H](CO)[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C17H20O6S/c1-9-4-6-12(7-5-9)24(20,21)16-13(8-18)23-17-15(16)14(10(2)19)11(3)22-17/h4-7,13,15-18H,8H2,1-3H3/t13-,15+,16-,17-/m1/s1
InChIKeyCMEXEADGMCLGJZ-XLNGHYISSA-N
MW352.41 g/mol
LogP1.36
Rot. Bonds4

About 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

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 (PubChem CID 72696959) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
PubChem CID72696959
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Name1-[(2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-yl]ethanone
SMILESCC(=O)C1=C(C)O[C@@H]2O[C@H](CO)[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C17H20O6S/c1-9-4-6-12(7-5-9)24(20,21)16-13(8-18)23-17-15(16)14(10(2)19)11(3)22-17/h4-7,13,15-18H,8H2,1-3H3/t13-,15+,16-,17-/m1/s1
InChIKeyCMEXEADGMCLGJZ-XLNGHYISSA-N
XLogP1.36
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
ethyl (4R)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 11752109
2-(4-methylphenyl)sulfonylethyl 3-[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11811740
methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 16743841
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C1=C(C)O[C@@H]2O[C@H](CO)[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]12.
What is the InChIKey of 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?
The InChIKey is CMEXEADGMCLGJZ-XLNGHYISSA-N. The full InChI is InChI=1S/C17H20O6S/c1-9-4-6-12(7-5-9)24(20,21)16-13(8-18)23-17-15(16)14(10(2)19)11(3)22-17/h4-7,13,15-18H,8H2,1-3H3/t13-,15+,16-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 352.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72696959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).