[(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate

C16H22O8S — CID 14999912

IUPAC[(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@@H](O)O[C@@H]3COC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C16H22O8S/c1-9-4-6-10(7-5-9)25(19,20)24-14-12(17)15(18)22-11-8-21-16(2,3)23-13(11)14/h4-7,11-15,17-18H,8H2,1-3H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyUYUZOMPIYANIAB-KHMAMNHCSA-N
MW374.41 g/mol
LogP0.30
Rot. Bonds3

About [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate

[(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate (PubChem CID 14999912) has the molecular formula C16H22O8S and a molecular weight of 374.41 g/mol. Its IUPAC name is [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
PubChem CID14999912
Molecular FormulaC16H22O8S
Molecular Weight374.41 g/mol
Exact Mass374.10
IUPAC Name[(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@@H](O)O[C@@H]3COC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C16H22O8S/c1-9-4-6-10(7-5-9)25(19,20)24-14-12(17)15(18)22-11-8-21-16(2,3)23-13(11)14/h4-7,11-15,17-18H,8H2,1-3H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyUYUZOMPIYANIAB-KHMAMNHCSA-N
XLogP0.30
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 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
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[2,2,6,6-Tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methyl 4-methylbenzenesulfonate
CID 270884
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
[4-(4,4a,8,8a-Tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
CID 251377
[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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate (CID 14999912) is [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@@H](O)O[C@@H]3COC(C)(C)O[C@@H]23)cc1.
What is the InChIKey of [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
The InChIKey is UYUZOMPIYANIAB-KHMAMNHCSA-N. The full InChI is InChI=1S/C16H22O8S/c1-9-4-6-10(7-5-9)25(19,20)24-14-12(17)15(18)22-11-8-21-16(2,3)23-13(11)14/h4-7,11-15,17-18H,8H2,1-3H3/t11-,12+,13-,14-,15+/m1/s1.
What are the key properties of [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
[(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate has a molecular weight of 374.41 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7S,8R,8aR)-6,7-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14999912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).