(3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid

C16H20O9S — CID 87831380

IUPAC(3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C16H20O9S/c1-9-4-6-10(7-5-9)26(20,21)22-8-11-12(17)13-16(23-11,14(18)19)25-15(2,3)24-13/h4-7,11-13,17H,8H2,1-3H3,(H,18,19)/t11-,12+,13-,16+/m1/s1
InChIKeyNIGGYZMCUHZHMZ-IATRGZMQSA-N
MW388.39 g/mol
LogP0.39
Rot. Bonds5

About (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid

(3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid (PubChem CID 87831380) has the molecular formula C16H20O9S and a molecular weight of 388.39 g/mol. Its IUPAC name is (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid
PubChem CID87831380
Molecular FormulaC16H20O9S
Molecular Weight388.39 g/mol
Exact Mass388.08
IUPAC Name(3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C16H20O9S/c1-9-4-6-10(7-5-9)26(20,21)22-8-11-12(17)13-16(23-11,14(18)19)25-15(2,3)24-13/h4-7,11-13,17H,8H2,1-3H3,(H,18,19)/t11-,12+,13-,16+/m1/s1
InChIKeyNIGGYZMCUHZHMZ-IATRGZMQSA-N
XLogP0.39
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid?
The IUPAC name of (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid (CID 87831380) is (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid.
What is the SMILES notation for (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid?
The canonical SMILES for (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@]3(C(=O)O)OC(C)(C)O[C@@H]3[C@H]2O)cc1.
What is the InChIKey of (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid?
The InChIKey is NIGGYZMCUHZHMZ-IATRGZMQSA-N. The full InChI is InChI=1S/C16H20O9S/c1-9-4-6-10(7-5-9)26(20,21)22-8-11-12(17)13-16(23-11,14(18)19)25-15(2,3)24-13/h4-7,11-13,17H,8H2,1-3H3,(H,18,19)/t11-,12+,13-,16+/m1/s1.
What are the key properties of (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid?
(3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid has a molecular weight of 388.39 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylic acid is sourced from PubChem (CID 87831380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).