[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate

C32H51ClN2O6 — CID 10100036

IUPAC[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C32H51ClN2O6/c1-4-5-6-7-8-9-12-15-22-37-24-32-29(40-31(2,3)41-32)28(27(39-32)23-35-20-13-10-11-14-21-35)38-30(36)34-26-18-16-25(33)17-19-26/h16-19,27-29H,4-15,20-24H2,1-3H3,(H,34,36)/t27-,28+,29-,32-/m0/s1
InChIKeyIGQZICUHMPUYFW-ZRDZJBIISA-N
MW595.22 g/mol
LogP7.54
Rot. Bonds15

About [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate

[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate (PubChem CID 10100036) has the molecular formula C32H51ClN2O6 and a molecular weight of 595.22 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
PubChem CID10100036
Molecular FormulaC32H51ClN2O6
Molecular Weight595.22 g/mol
Exact Mass594.34
IUPAC Name[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C32H51ClN2O6/c1-4-5-6-7-8-9-12-15-22-37-24-32-29(40-31(2,3)41-32)28(27(39-32)23-35-20-13-10-11-14-21-35)38-30(36)34-26-18-16-25(33)17-19-26/h16-19,27-29H,4-15,20-24H2,1-3H3,(H,34,36)/t27-,28+,29-,32-/m0/s1
InChIKeyIGQZICUHMPUYFW-ZRDZJBIISA-N
XLogP7.54
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.22
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate (CID 10100036) is [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate is CCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is IGQZICUHMPUYFW-ZRDZJBIISA-N. The full InChI is InChI=1S/C32H51ClN2O6/c1-4-5-6-7-8-9-12-15-22-37-24-32-29(40-31(2,3)41-32)28(27(39-32)23-35-20-13-10-11-14-21-35)38-30(36)34-26-18-16-25(33)17-19-26/h16-19,27-29H,4-15,20-24H2,1-3H3,(H,34,36)/t27-,28+,29-,32-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate?
[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 595.22 g/mol, XLogP of 7.54, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 10100036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).