[(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-phenylcarbamate

C32H52N2O6 — CID 10347798

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-phenylcarbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C32H52N2O6/c1-4-5-6-7-8-9-12-18-23-36-25-32-29(39-31(2,3)40-32)28(37-30(35)33-26-19-14-13-15-20-26)27(38-32)24-34-21-16-10-11-17-22-34/h13-15,19-20,27-29H,4-12,16-18,21-25H2,1-3H3,(H,33,35)/t27-,28+,29-,32-/m0/s1
InChIKeyZMNBNFNAEFIWHC-ZRDZJBIISA-N
MW560.78 g/mol
LogP6.88
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-phenylcarbamate

[(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-phenylcarbamate (PubChem CID 10347798) has the molecular formula C32H52N2O6 and a molecular weight of 560.78 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-phenylcarbamate.

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-phenylcarbamate
PubChem CID10347798
Molecular FormulaC32H52N2O6
Molecular Weight560.78 g/mol
Exact Mass560.38
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-phenylcarbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C32H52N2O6/c1-4-5-6-7-8-9-12-18-23-36-25-32-29(39-31(2,3)40-32)28(37-30(35)33-26-19-14-13-15-20-26)27(38-32)24-34-21-16-10-11-17-22-34/h13-15,19-20,27-29H,4-12,16-18,21-25H2,1-3H3,(H,33,35)/t27-,28+,29-,32-/m0/s1
InChIKeyZMNBNFNAEFIWHC-ZRDZJBIISA-N
XLogP6.88
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-phenylcarbamate?
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-phenylcarbamate (CID 10347798) 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-phenylcarbamate.
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-phenylcarbamate?
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-phenylcarbamate is CCCCCCCCCCOC[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-(decoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The InChIKey is ZMNBNFNAEFIWHC-ZRDZJBIISA-N. The full InChI is InChI=1S/C32H52N2O6/c1-4-5-6-7-8-9-12-18-23-36-25-32-29(39-31(2,3)40-32)28(37-30(35)33-26-19-14-13-15-20-26)27(38-32)24-34-21-16-10-11-17-22-34/h13-15,19-20,27-29H,4-12,16-18,21-25H2,1-3H3,(H,33,35)/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-phenylcarbamate?
[(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-phenylcarbamate has a molecular weight of 560.78 g/mol, XLogP of 6.88, 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-phenylcarbamate is sourced from PubChem (CID 10347798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).