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

C29H46N2O6 — CID 10075305

About [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-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-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (PubChem CID 10075305) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-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-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
• PubChem CID: 10075305
• Molecular Formula: C29H46N2O6
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.34
• IUPAC Name: [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
• SMILES: CCCCCCCOC[C@@]12O[C@@H](CN3CCCCCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
• InChI: InChI=1S/C29H46N2O6/c1-4-5-6-9-15-20-33-22-29-26(36-28(2,3)37-29)25(34-27(32)30-23-16-11-10-12-17-23)24(35-29)21-31-18-13-7-8-14-19-31/h10-12,16-17,24-26H,4-9,13-15,18-22H2,1-3H3,(H,30,32)/t24-,25+,26-,29-/m0/s1
• InChIKey: MLDGEGFGLLODPK-BVXNIFABSA-N
• XLogP: 5.71
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-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-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (CID 10075305) is [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-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-(heptoxymethyl)-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-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is CCCCCCCOC[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-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?

The InChIKey is MLDGEGFGLLODPK-BVXNIFABSA-N. The full InChI is InChI=1S/C29H46N2O6/c1-4-5-6-9-15-20-33-22-29-26(36-28(2,3)37-29)25(34-27(32)30-23-16-11-10-12-17-23)24(35-29)21-31-18-13-7-8-14-19-31/h10-12,16-17,24-26H,4-9,13-15,18-22H2,1-3H3,(H,30,32)/t24-,25+,26-,29-/m0/s1.

What are the key properties of [(3aS,5S,6R,6aS)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-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-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate has a molecular weight of 518.70 g/mol, XLogP of 5.71, 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)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is sourced from PubChem (CID 10075305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).