[(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-nitrophenyl)carbamate

C32H51N3O8 — CID 10077407

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-nitrophenyl)carbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C32H51N3O8/c1-4-5-6-7-8-9-12-15-22-39-24-32-29(42-31(2,3)43-32)28(27(41-32)23-34-20-13-10-11-14-21-34)40-30(36)33-25-16-18-26(19-17-25)35(37)38/h16-19,27-29H,4-15,20-24H2,1-3H3,(H,33,36)/t27-,28+,29-,32-/m0/s1
InChIKeyCBKMHEQPSKHMOK-ZRDZJBIISA-N
MW605.77 g/mol
LogP6.79
Rot. Bonds16

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-nitrophenyl)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-nitrophenyl)carbamate (PubChem CID 10077407) has the molecular formula C32H51N3O8 and a molecular weight of 605.77 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-nitrophenyl)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-nitrophenyl)carbamate
PubChem CID10077407
Molecular FormulaC32H51N3O8
Molecular Weight605.77 g/mol
Exact Mass605.37
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-nitrophenyl)carbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C32H51N3O8/c1-4-5-6-7-8-9-12-15-22-39-24-32-29(42-31(2,3)43-32)28(27(41-32)23-34-20-13-10-11-14-21-34)40-30(36)33-25-16-18-26(19-17-25)35(37)38/h16-19,27-29H,4-15,20-24H2,1-3H3,(H,33,36)/t27-,28+,29-,32-/m0/s1
InChIKeyCBKMHEQPSKHMOK-ZRDZJBIISA-N
XLogP6.79
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 56.79
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-(decoxymethyl)-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-(decoxymethyl)-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-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate (CID 10077407) 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-nitrophenyl)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-nitrophenyl)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-nitrophenyl)carbamate is CCCCCCCCCCOC[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-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The InChIKey is CBKMHEQPSKHMOK-ZRDZJBIISA-N. The full InChI is InChI=1S/C32H51N3O8/c1-4-5-6-7-8-9-12-15-22-39-24-32-29(42-31(2,3)43-32)28(27(41-32)23-34-20-13-10-11-14-21-34)40-30(36)33-25-16-18-26(19-17-25)35(37)38/h16-19,27-29H,4-15,20-24H2,1-3H3,(H,33,36)/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-nitrophenyl)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-nitrophenyl)carbamate has a molecular weight of 605.77 g/mol, XLogP of 6.79, 16 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-(decoxymethyl)-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 10077407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).