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

C32H52N2O6 — CID 10053542

IUPAC[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccc(C)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C32H52N2O6/c1-5-6-7-8-9-10-11-15-22-36-24-32-29(39-31(3,4)40-32)28(27(38-32)23-34-20-13-12-14-21-34)37-30(35)33-26-18-16-25(2)17-19-26/h16-19,27-29H,5-15,20-24H2,1-4H3,(H,33,35)/t27-,28+,29-,32-/m0/s1
InChIKeyNPIWFTPOXWHIDW-ZRDZJBIISA-N
MW560.78 g/mol
LogP6.80
Rot. Bonds15

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

[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate (PubChem CID 10053542) has the molecular formula C32H52N2O6 and a molecular weight of 560.78 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate
PubChem CID10053542
Molecular FormulaC32H52N2O6
Molecular Weight560.78 g/mol
Exact Mass560.38
IUPAC Name[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccc(C)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C32H52N2O6/c1-5-6-7-8-9-10-11-15-22-36-24-32-29(39-31(3,4)40-32)28(27(38-32)23-34-20-13-12-14-21-34)37-30(35)33-26-18-16-25(2)17-19-26/h16-19,27-29H,5-15,20-24H2,1-4H3,(H,33,35)/t27-,28+,29-,32-/m0/s1
InChIKeyNPIWFTPOXWHIDW-ZRDZJBIISA-N
XLogP6.80
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 ≤ 56.80
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)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate (CID 10053542) is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate is CCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccc(C)cc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate?
The InChIKey is NPIWFTPOXWHIDW-ZRDZJBIISA-N. The full InChI is InChI=1S/C32H52N2O6/c1-5-6-7-8-9-10-11-15-22-36-24-32-29(39-31(3,4)40-32)28(27(38-32)23-34-20-13-12-14-21-34)37-30(35)33-26-18-16-25(2)17-19-26/h16-19,27-29H,5-15,20-24H2,1-4H3,(H,33,35)/t27-,28+,29-,32-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate?
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate has a molecular weight of 560.78 g/mol, XLogP of 6.80, 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)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 10053542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).