[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate

C19H26O7S — CID 10524919

IUPAC[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H26O7S/c1-12-5-7-16(8-6-12)27(21,22)24-11-15-9-14(10-23-13(2)20)17-18(15)26-19(3,4)25-17/h5-8,14-15,17-18H,9-11H2,1-4H3/t14-,15+,17-,18+/m1/s1
InChIKeyNCLKPBVWFYBQEN-ATLSCFEFSA-N
MW398.48 g/mol
LogP2.42
Rot. Bonds6

About [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate

[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 10524919) has the molecular formula C19H26O7S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
PubChem CID10524919
Molecular FormulaC19H26O7S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Name[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H26O7S/c1-12-5-7-16(8-6-12)27(21,22)24-11-15-9-14(10-23-13(2)20)17-18(15)26-19(3,4)25-17/h5-8,14-15,17-18H,9-11H2,1-4H3/t14-,15+,17-,18+/m1/s1
InChIKeyNCLKPBVWFYBQEN-ATLSCFEFSA-N
XLogP2.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate with MolForge

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Related Compounds

Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399
1,2:5,6-Di-o-isopropylidene-3-o-tosyl-alpha-d-glucofuranose
CID 11058757
1,2:5,6-Di-O-isopropylidene-3-O-p-toluenesulfonyl-|A-D-allofuranose
CID 21829460
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 3246050
[(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
methyl 5-O-p-toluenesulfonyl-2,3-di-O-acetyl-alpha,beta-d-arabinofuranoside
CID 11003940
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 25431326
1-O-acetyl-2,3,6-tri-O-methyl-5-O-p-toluenesulfonyl-alpha-d-glucofuranose
CID 129829692
(-)-methyl 3-O-acetyl-2-deoxy-5-O-(p-toluenesulfonyl)-d-ribofuranoside
CID 129841583

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate (CID 10524919) is [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is NCLKPBVWFYBQEN-ATLSCFEFSA-N. The full InChI is InChI=1S/C19H26O7S/c1-12-5-7-16(8-6-12)27(21,22)24-11-15-9-14(10-23-13(2)20)17-18(15)26-19(3,4)25-17/h5-8,14-15,17-18H,9-11H2,1-4H3/t14-,15+,17-,18+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 398.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 10524919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).