[(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-(4-nitrophenyl)carbamate

C34H55N3O8 — CID 10009238

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-(4-nitrophenyl)carbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C34H55N3O8/c1-4-5-6-7-8-9-10-11-14-17-24-41-26-34-31(44-33(2,3)45-34)30(29(43-34)25-36-22-15-12-13-16-23-36)42-32(38)35-27-18-20-28(21-19-27)37(39)40/h18-21,29-31H,4-17,22-26H2,1-3H3,(H,35,38)/t29-,30+,31-,34-/m0/s1
InChIKeyCWUHLWJXILVGMR-HHISBTQYSA-N
MW633.83 g/mol
LogP7.57
Rot. Bonds18

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-(4-nitrophenyl)carbamate

[(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-(4-nitrophenyl)carbamate (PubChem CID 10009238) has the molecular formula C34H55N3O8 and a molecular weight of 633.83 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-(4-nitrophenyl)carbamate.

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-(4-nitrophenyl)carbamate
PubChem CID10009238
Molecular FormulaC34H55N3O8
Molecular Weight633.83 g/mol
Exact Mass633.40
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-(4-nitrophenyl)carbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C34H55N3O8/c1-4-5-6-7-8-9-10-11-14-17-24-41-26-34-31(44-33(2,3)45-34)30(29(43-34)25-36-22-15-12-13-16-23-36)42-32(38)35-27-18-20-28(21-19-27)37(39)40/h18-21,29-31H,4-17,22-26H2,1-3H3,(H,35,38)/t29-,30+,31-,34-/m0/s1
InChIKeyCWUHLWJXILVGMR-HHISBTQYSA-N
XLogP7.57
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-nitrophenyl)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-(dodecoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
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-(4-nitrophenyl)carbamate (CID 10009238) 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-(4-nitrophenyl)carbamate.
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-(4-nitrophenyl)carbamate?
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-(4-nitrophenyl)carbamate is CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[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-(4-nitrophenyl)carbamate?
The InChIKey is CWUHLWJXILVGMR-HHISBTQYSA-N. The full InChI is InChI=1S/C34H55N3O8/c1-4-5-6-7-8-9-10-11-14-17-24-41-26-34-31(44-33(2,3)45-34)30(29(43-34)25-36-22-15-12-13-16-23-36)42-32(38)35-27-18-20-28(21-19-27)37(39)40/h18-21,29-31H,4-17,22-26H2,1-3H3,(H,35,38)/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-(4-nitrophenyl)carbamate?
[(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-(4-nitrophenyl)carbamate has a molecular weight of 633.83 g/mol, XLogP of 7.57, 18 rotatable bonds, 1 hydrogen bond donors, and 9 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-(4-nitrophenyl)carbamate is sourced from PubChem (CID 10009238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).