[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate

C30H49NO8S — CID 16656919

IUPAC[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)NS(=O)(=O)c3ccccc3C)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C30H49NO8S/c1-7-8-9-10-11-12-13-14-15-18-21-35-22-30-26(37-28(4,5)39-30)29(6,24(3)36-30)38-27(32)31-40(33,34)25-20-17-16-19-23(25)2/h16-17,19-20,24,26H,7-15,18,21-22H2,1-6H3,(H,31,32)/t24-,26-,29?,30-/m0/s1
InChIKeyAXLQODSZMMBQQK-HCXOQNEOSA-N
MW583.79 g/mol
LogP6.37
Rot. Bonds16

About [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate

[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate (PubChem CID 16656919) has the molecular formula C30H49NO8S and a molecular weight of 583.79 g/mol. Its IUPAC name is [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate
PubChem CID16656919
Molecular FormulaC30H49NO8S
Molecular Weight583.79 g/mol
Exact Mass583.32
IUPAC Name[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)NS(=O)(=O)c3ccccc3C)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C30H49NO8S/c1-7-8-9-10-11-12-13-14-15-18-21-35-22-30-26(37-28(4,5)39-30)29(6,24(3)36-30)38-27(32)31-40(33,34)25-20-17-16-19-23(25)2/h16-17,19-20,24,26H,7-15,18,21-22H2,1-6H3,(H,31,32)/t24-,26-,29?,30-/m0/s1
InChIKeyAXLQODSZMMBQQK-HCXOQNEOSA-N
XLogP6.37
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.79
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate?
The IUPAC name of [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate (CID 16656919) is [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate is CCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)NS(=O)(=O)c3ccccc3C)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate?
The InChIKey is AXLQODSZMMBQQK-HCXOQNEOSA-N. The full InChI is InChI=1S/C30H49NO8S/c1-7-8-9-10-11-12-13-14-15-18-21-35-22-30-26(37-28(4,5)39-30)29(6,24(3)36-30)38-27(32)31-40(33,34)25-20-17-16-19-23(25)2/h16-17,19-20,24,26H,7-15,18,21-22H2,1-6H3,(H,31,32)/t24-,26-,29?,30-/m0/s1.
What are the key properties of [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate?
[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate has a molecular weight of 583.79 g/mol, XLogP of 6.37, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 16656919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).