[(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate

C21H22O10S2 — CID 152749913

IUPAC[(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@@H]2[C@H](OS(=O)(=O)c3ccc(C)cc3)C(=O)O[C@@H]2[C@]1(O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O10S2/c1-12-4-8-14(9-5-12)32(24,25)21(23)18-16(29-20(21)28-3)17(19(22)30-18)31-33(26,27)15-10-6-13(2)7-11-15/h4-11,16-18,20,23H,1-3H3/t16-,17+,18+,20-,21+/m1/s1
InChIKeyJKZKTMCWMAPTLN-QBVCYTKMSA-N
MW498.53 g/mol
LogP0.84
Rot. Bonds6

About [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate

[(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate (PubChem CID 152749913) has the molecular formula C21H22O10S2 and a molecular weight of 498.53 g/mol. Its IUPAC name is [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
PubChem CID152749913
Molecular FormulaC21H22O10S2
Molecular Weight498.53 g/mol
Exact Mass498.07
IUPAC Name[(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@@H]2[C@H](OS(=O)(=O)c3ccc(C)cc3)C(=O)O[C@@H]2[C@]1(O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O10S2/c1-12-4-8-14(9-5-12)32(24,25)21(23)18-16(29-20(21)28-3)17(19(22)30-18)31-33(26,27)15-10-6-13(2)7-11-15/h4-11,16-18,20,23H,1-3H3/t16-,17+,18+,20-,21+/m1/s1
InChIKeyJKZKTMCWMAPTLN-QBVCYTKMSA-N
XLogP0.84
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

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CID 644099
[(2R,3R,3aS,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 2825808
[2-[(3aS,5S,6S,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754690
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
CID 11145713
[2-(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754689
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
Furanidin-3-carboxylic acid, 2,3-dimethylmethylenedioxo-3-hydroxy-
CID 593175
methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate
CID 10765081
methyl (3aR,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
CID 11338601
acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
CID 18631996
1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 56633095

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate (CID 152749913) is [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate is CO[C@@H]1O[C@@H]2[C@H](OS(=O)(=O)c3ccc(C)cc3)C(=O)O[C@@H]2[C@]1(O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is JKZKTMCWMAPTLN-QBVCYTKMSA-N. The full InChI is InChI=1S/C21H22O10S2/c1-12-4-8-14(9-5-12)32(24,25)21(23)18-16(29-20(21)28-3)17(19(22)30-18)31-33(26,27)15-10-6-13(2)7-11-15/h4-11,16-18,20,23H,1-3H3/t16-,17+,18+,20-,21+/m1/s1.
What are the key properties of [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
[(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 498.53 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 152749913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).