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

C28H44N2O6 — CID 10051859

IUPAC[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C28H44N2O6/c1-4-5-6-7-14-19-32-21-28-25(35-27(2,3)36-28)24(23(34-28)20-30-17-12-9-13-18-30)33-26(31)29-22-15-10-8-11-16-22/h8,10-11,15-16,23-25H,4-7,9,12-14,17-21H2,1-3H3,(H,29,31)/t23-,24+,25-,28-/m0/s1
InChIKeyOZTUTJMBVZUUDX-GIBNYFNHSA-N
MW504.67 g/mol
LogP5.32
Rot. Bonds12

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

[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (PubChem CID 10051859) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
PubChem CID10051859
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Name[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C28H44N2O6/c1-4-5-6-7-14-19-32-21-28-25(35-27(2,3)36-28)24(23(34-28)20-30-17-12-9-13-18-30)33-26(31)29-22-15-10-8-11-16-22/h8,10-11,15-16,23-25H,4-7,9,12-14,17-21H2,1-3H3,(H,29,31)/t23-,24+,25-,28-/m0/s1
InChIKeyOZTUTJMBVZUUDX-GIBNYFNHSA-N
XLogP5.32
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.32
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)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (CID 10051859) is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-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)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is CCCCCCCOC[C@@]12O[C@@H](CN3CCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The InChIKey is OZTUTJMBVZUUDX-GIBNYFNHSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-4-5-6-7-14-19-32-21-28-25(35-27(2,3)36-28)24(23(34-28)20-30-17-12-9-13-18-30)33-26(31)29-22-15-10-8-11-16-22/h8,10-11,15-16,23-25H,4-7,9,12-14,17-21H2,1-3H3,(H,29,31)/t23-,24+,25-,28-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate has a molecular weight of 504.67 g/mol, XLogP of 5.32, 12 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-(heptoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is sourced from PubChem (CID 10051859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).