[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol

C16H20O7S2 — CID 72697100

IUPAC[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol
SMILESCC1=C(S(C)(=O)=O)[C@@H]2[C@H](O1)O[C@H](CO)[C@H]2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O7S2/c1-9-4-6-11(7-5-9)25(20,21)15-12(8-17)23-16-13(15)14(10(2)22-16)24(3,18)19/h4-7,12-13,15-17H,8H2,1-3H3/t12-,13+,15-,16-/m1/s1
InChIKeyUEPTVQVEGCNWFG-OCVGTWLNSA-N
MW388.46 g/mol
LogP0.78
Rot. Bonds4

About [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol

[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol (PubChem CID 72697100) has the molecular formula C16H20O7S2 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol
PubChem CID72697100
Molecular FormulaC16H20O7S2
Molecular Weight388.46 g/mol
Exact Mass388.07
IUPAC Name[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol
SMILESCC1=C(S(C)(=O)=O)[C@@H]2[C@H](O1)O[C@H](CO)[C@H]2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O7S2/c1-9-4-6-11(7-5-9)25(20,21)15-12(8-17)23-16-13(15)14(10(2)22-16)24(3,18)19/h4-7,12-13,15-17H,8H2,1-3H3/t12-,13+,15-,16-/m1/s1
InChIKeyUEPTVQVEGCNWFG-OCVGTWLNSA-N
XLogP0.78
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 14954346
methyl 5-O-p-toluenesulfonyl-alpha,beta-d-arabinofuranoside
CID 15138002
Methyl 3,5-bis(p-toluenesulfonyl)-beta-d-ribofuranoside
CID 129841477
methyl 2-deoxy-5-O-(p-toluenesulfonyl)-beta-d-ribofuranoside
CID 129841502
methyl 2-deoxy-5-O-(p-toluenesulfonyl)-alpha-d-ribofuranoside
CID 129841557
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
Hljnhsxqpkrigt-lquljdiasa-
CID 11090134
Zimvccmeaqzzhm-ikszgeofsa-
CID 23263116
1,2-O-Isopropylidene-5-O-p-toluenesulfonyl-a-D-xylofuranose
CID 10688804
|A-D-Arabinofuranose, 1,2-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate)
CID 10860855

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol?
The IUPAC name of [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol (CID 72697100) is [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol?
The canonical SMILES for [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol is CC1=C(S(C)(=O)=O)[C@@H]2[C@H](O1)O[C@H](CO)[C@H]2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol?
The InChIKey is UEPTVQVEGCNWFG-OCVGTWLNSA-N. The full InChI is InChI=1S/C16H20O7S2/c1-9-4-6-11(7-5-9)25(20,21)15-12(8-17)23-16-13(15)14(10(2)22-16)24(3,18)19/h4-7,12-13,15-17H,8H2,1-3H3/t12-,13+,15-,16-/m1/s1.
What are the key properties of [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol?
[(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol has a molecular weight of 388.46 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)sulfonyl-4-methylsulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]methanol is sourced from PubChem (CID 72697100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).