[(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate

C24H37NO8S — CID 11504264

IUPAC[(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate
SMILESCCCCCCCO[C@H]1O[C@H]([C@@H](C)OC(=O)NS(=O)(=O)c2ccccc2C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H37NO8S/c1-6-7-8-9-12-15-29-22-21-20(32-24(4,5)33-21)19(31-22)17(3)30-23(26)25-34(27,28)18-14-11-10-13-16(18)2/h10-11,13-14,17,19-22H,6-9,12,15H2,1-5H3,(H,25,26)/t17-,19-,20+,21+,22+/m1/s1
InChIKeyDJLBQKAZIVCFKG-ICGSVKGVSA-N
MW499.63 g/mol
LogP4.03
Rot. Bonds11

About [(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate

[(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate (PubChem CID 11504264) has the molecular formula C24H37NO8S and a molecular weight of 499.63 g/mol. Its IUPAC name is [(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate
PubChem CID11504264
Molecular FormulaC24H37NO8S
Molecular Weight499.63 g/mol
Exact Mass499.22
IUPAC Name[(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate
SMILESCCCCCCCO[C@H]1O[C@H]([C@@H](C)OC(=O)NS(=O)(=O)c2ccccc2C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C24H37NO8S/c1-6-7-8-9-12-15-29-22-21-20(32-24(4,5)33-21)19(31-22)17(3)30-23(26)25-34(27,28)18-14-11-10-13-16(18)2/h10-11,13-14,17,19-22H,6-9,12,15H2,1-5H3,(H,25,26)/t17-,19-,20+,21+,22+/m1/s1
InChIKeyDJLBQKAZIVCFKG-ICGSVKGVSA-N
XLogP4.03
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate?
The IUPAC name of [(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate (CID 11504264) is [(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate is CCCCCCCO[C@H]1O[C@H]([C@@H](C)OC(=O)NS(=O)(=O)c2ccccc2C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate?
The InChIKey is DJLBQKAZIVCFKG-ICGSVKGVSA-N. The full InChI is InChI=1S/C24H37NO8S/c1-6-7-8-9-12-15-29-22-21-20(32-24(4,5)33-21)19(31-22)17(3)30-23(26)25-34(27,28)18-14-11-10-13-16(18)2/h10-11,13-14,17,19-22H,6-9,12,15H2,1-5H3,(H,25,26)/t17-,19-,20+,21+,22+/m1/s1.
What are the key properties of [(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate?
[(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate has a molecular weight of 499.63 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl] N-(2-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 11504264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).