[(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

C23H28O10S2 — CID 95858582

IUPAC[(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]3(COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@@H]3[C@@H]2O)cc1
InChIInChI=1S/C23H28O10S2/c1-15-5-9-17(10-6-15)34(25,26)29-13-19-20(24)21-23(31-19,33-22(3,4)32-21)14-30-35(27,28)18-11-7-16(2)8-12-18/h5-12,19-21,24H,13-14H2,1-4H3/t19-,20+,21+,23-/m0/s1
InChIKeyRWMGKKKBAWACGX-GNXKAVGDSA-N
MW528.60 g/mol
LogP2.02
Rot. Bonds8

About [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate

[(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 95858582) has the molecular formula C23H28O10S2 and a molecular weight of 528.60 g/mol. Its IUPAC name is [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID95858582
Molecular FormulaC23H28O10S2
Molecular Weight528.60 g/mol
Exact Mass528.11
IUPAC Name[(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]3(COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@@H]3[C@@H]2O)cc1
InChIInChI=1S/C23H28O10S2/c1-15-5-9-17(10-6-15)34(25,26)29-13-19-20(24)21-23(31-19,33-22(3,4)32-21)14-30-35(27,28)18-11-7-16(2)8-12-18/h5-12,19-21,24H,13-14H2,1-4H3/t19-,20+,21+,23-/m0/s1
InChIKeyRWMGKKKBAWACGX-GNXKAVGDSA-N
XLogP2.02
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
CID 139080198
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526
[(3R,4S,5R)-1,4,5-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 4-methylbenzenesulfonate
CID 175678256
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate
CID 593175
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 139917500
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate (CID 95858582) is [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]3(COS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@@H]3[C@@H]2O)cc1.
What is the InChIKey of [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RWMGKKKBAWACGX-GNXKAVGDSA-N. The full InChI is InChI=1S/C23H28O10S2/c1-15-5-9-17(10-6-15)34(25,26)29-13-19-20(24)21-23(31-19,33-22(3,4)32-21)14-30-35(27,28)18-11-7-16(2)8-12-18/h5-12,19-21,24H,13-14H2,1-4H3/t19-,20+,21+,23-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate?
[(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 528.60 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 95858582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).