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

C17H20O7S — CID 72697098

IUPACmethyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
SMILESCOC(=O)C1=C(C)O[C@@H]2O[C@H](CO)[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C17H20O7S/c1-9-4-6-11(7-5-9)25(20,21)15-12(8-18)24-17-14(15)13(10(2)23-17)16(19)22-3/h4-7,12,14-15,17-18H,8H2,1-3H3/t12-,14+,15-,17-/m1/s1
InChIKeyOVUOBJURZDEOEI-DUFGSWQCSA-N
MW368.41 g/mol
LogP0.95
Rot. Bonds4

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

methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate (PubChem CID 72697098) has the molecular formula C17H20O7S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
PubChem CID72697098
Molecular FormulaC17H20O7S
Molecular Weight368.41 g/mol
Exact Mass368.09
IUPAC Namemethyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
SMILESCOC(=O)C1=C(C)O[C@@H]2O[C@H](CO)[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C17H20O7S/c1-9-4-6-11(7-5-9)25(20,21)15-12(8-18)24-17-14(15)13(10(2)23-17)16(19)22-3/h4-7,12,14-15,17-18H,8H2,1-3H3/t12-,14+,15-,17-/m1/s1
InChIKeyOVUOBJURZDEOEI-DUFGSWQCSA-N
XLogP0.95
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (1R,3aR,6aS)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
CID 25149378
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
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 2-(benzenesulfonyl)-2-(2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl)acetate
CID 69936437
ethyl (2R,3R,8R)-2,3-bis(hydroxymethyl)-8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 89718108
4-[2,13-bis(methoxymethoxy)-13-[5-[1-(methoxymethoxy)tridecyl]oxolan-2-yl]-8-(4-methylphenyl)sulfonyltridecyl]-2-methyl-2H-furan-5-one
CID 141234704
methyl 2-[(3aS,4S,6aR)-2-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-4-yl]-2-(benzenesulfonyl)acetate
CID 11221899
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
ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
CID 25148412
ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 54720162

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
The IUPAC name of 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) is methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
The canonical SMILES for methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate is COC(=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 methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
The InChIKey is OVUOBJURZDEOEI-DUFGSWQCSA-N. The full InChI is InChI=1S/C17H20O7S/c1-9-4-6-11(7-5-9)25(20,21)15-12(8-18)24-17-14(15)13(10(2)23-17)16(19)22-3/h4-7,12,14-15,17-18H,8H2,1-3H3/t12-,14+,15-,17-/m1/s1.
What are the key properties of methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate?
methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate is sourced from PubChem (CID 72697098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).