[(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate

C16H22O7S — CID 134883084

IUPAC[(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3COC(C)(C)O[C@H]3[C@@H]2O)cc1
InChIInChI=1S/C16H22O7S/c1-10-4-6-11(7-5-10)24(18,19)21-9-12-14(17)15-13(22-12)8-20-16(2,3)23-15/h4-7,12-15,17H,8-9H2,1-3H3/t12-,13-,14+,15+/m0/s1
InChIKeyIBAMAUCKLNVZAO-BYNSBNAKSA-N
MW358.41 g/mol
LogP0.98
Rot. Bonds4

About [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate

[(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134883084) has the molecular formula C16H22O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate
PubChem CID134883084
Molecular FormulaC16H22O7S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Name[(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3COC(C)(C)O[C@H]3[C@@H]2O)cc1
InChIInChI=1S/C16H22O7S/c1-10-4-6-11(7-5-10)24(18,19)21-9-12-14(17)15-13(22-12)8-20-16(2,3)23-15/h4-7,12-15,17H,8-9H2,1-3H3/t12-,13-,14+,15+/m0/s1
InChIKeyIBAMAUCKLNVZAO-BYNSBNAKSA-N
XLogP0.98
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate 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
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-4-oxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
CID 10553854
[(1S,2S,6R,9S)-11,11-dimethyl-4-(4-methylphenyl)sulfonylimino-3,5,8,10,12-pentaoxa-4lambda4-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
CID 44276348
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
1,6-Anhydro-3,4-O-isopropylidene-2-tosyl-B-D-galactopyranose
CID 22216897
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
(2,3-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
CID 313004
2,5-Anhydro-1-O-(4-tolylsulfonyl)mannitol
CID 192214

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate (CID 134883084) is [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3COC(C)(C)O[C@H]3[C@@H]2O)cc1.
What is the InChIKey of [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IBAMAUCKLNVZAO-BYNSBNAKSA-N. The full InChI is InChI=1S/C16H22O7S/c1-10-4-6-11(7-5-10)24(18,19)21-9-12-14(17)15-13(22-12)8-20-16(2,3)23-15/h4-7,12-15,17H,8-9H2,1-3H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate?
[(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 358.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134883084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).