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

C34H56N2O6 — CID 10054117

IUPAC[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C34H56N2O6/c1-4-5-6-7-8-9-10-11-14-20-25-38-27-34-31(41-33(2,3)42-34)30(39-32(37)35-28-21-16-15-17-22-28)29(40-34)26-36-23-18-12-13-19-24-36/h15-17,21-22,29-31H,4-14,18-20,23-27H2,1-3H3,(H,35,37)/t29-,30+,31-,34-/m0/s1
InChIKeyUMUYROAMUIMKFC-HHISBTQYSA-N
MW588.83 g/mol
LogP7.66
Rot. Bonds17

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

[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (PubChem CID 10054117) has the molecular formula C34H56N2O6 and a molecular weight of 588.83 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
PubChem CID10054117
Molecular FormulaC34H56N2O6
Molecular Weight588.83 g/mol
Exact Mass588.41
IUPAC Name[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C34H56N2O6/c1-4-5-6-7-8-9-10-11-14-20-25-38-27-34-31(41-33(2,3)42-34)30(39-32(37)35-28-21-16-15-17-22-28)29(40-34)26-36-23-18-12-13-19-24-36/h15-17,21-22,29-31H,4-14,18-20,23-27H2,1-3H3,(H,35,37)/t29-,30+,31-,34-/m0/s1
InChIKeyUMUYROAMUIMKFC-HHISBTQYSA-N
XLogP7.66
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 57.66
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-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (CID 10054117) is [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The InChIKey is UMUYROAMUIMKFC-HHISBTQYSA-N. The full InChI is InChI=1S/C34H56N2O6/c1-4-5-6-7-8-9-10-11-14-20-25-38-27-34-31(41-33(2,3)42-34)30(39-32(37)35-28-21-16-15-17-22-28)29(40-34)26-36-23-18-12-13-19-24-36/h15-17,21-22,29-31H,4-14,18-20,23-27H2,1-3H3,(H,35,37)/t29-,30+,31-,34-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
[(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate has a molecular weight of 588.83 g/mol, XLogP of 7.66, 17 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-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is sourced from PubChem (CID 10054117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).