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

C30H48N2O7 — CID 10347492

IUPAC[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCOCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C30H48N2O7/c1-4-5-6-7-8-9-10-14-19-35-23-30-27(38-29(2,3)39-30)26(25(37-30)22-32-17-20-34-21-18-32)36-28(33)31-24-15-12-11-13-16-24/h11-13,15-16,25-27H,4-10,14,17-23H2,1-3H3,(H,31,33)/t25-,26+,27-,30-/m0/s1
InChIKeyKKELLNWUCVXFCE-OWWCKCFISA-N
MW548.72 g/mol
LogP5.34
Rot. Bonds15

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

[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (PubChem CID 10347492) has the molecular formula C30H48N2O7 and a molecular weight of 548.72 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-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-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
PubChem CID10347492
Molecular FormulaC30H48N2O7
Molecular Weight548.72 g/mol
Exact Mass548.35
IUPAC Name[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
SMILESCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCOCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C30H48N2O7/c1-4-5-6-7-8-9-10-14-19-35-23-30-27(38-29(2,3)39-30)26(25(37-30)22-32-17-20-34-21-18-32)36-28(33)31-24-15-12-11-13-16-24/h11-13,15-16,25-27H,4-10,14,17-23H2,1-3H3,(H,31,33)/t25-,26+,27-,30-/m0/s1
InChIKeyKKELLNWUCVXFCE-OWWCKCFISA-N
XLogP5.34
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate 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-(morpholin-4-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-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (CID 10347492) is [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-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-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-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-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is CCCCCCCCCCOC[C@@]12O[C@@H](CN3CCOCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
The InChIKey is KKELLNWUCVXFCE-OWWCKCFISA-N. The full InChI is InChI=1S/C30H48N2O7/c1-4-5-6-7-8-9-10-14-19-35-23-30-27(38-29(2,3)39-30)26(25(37-30)22-32-17-20-34-21-18-32)36-28(33)31-24-15-12-11-13-16-24/h11-13,15-16,25-27H,4-10,14,17-23H2,1-3H3,(H,31,33)/t25-,26+,27-,30-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate has a molecular weight of 548.72 g/mol, XLogP of 5.34, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is sourced from PubChem (CID 10347492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).