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

C29H47N3O7 — CID 69016837

About [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-morpholin-4-ylethylamino)methyl]-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-[(2-morpholin-4-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (PubChem CID 69016837) has the molecular formula C29H47N3O7 and a molecular weight of 549.71 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-morpholin-4-ylethylamino)methyl]-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-[(2-morpholin-4-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
• PubChem CID: 69016837
• Molecular Formula: C29H47N3O7
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.34
• IUPAC Name: [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-morpholin-4-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
• SMILES: CCCCCCCOC[C@@]12O[C@@H](CNCCN3CCOCC3)[C@@H](OC(=O)Nc3ccccc3)[C@@H]1OC(C)(C)O2
• InChI: InChI=1S/C29H47N3O7/c1-4-5-6-7-11-18-35-22-29-26(38-28(2,3)39-29)25(36-27(33)31-23-12-9-8-10-13-23)24(37-29)21-30-14-15-32-16-19-34-20-17-32/h8-10,12-13,24-26,30H,4-7,11,14-22H2,1-3H3,(H,31,33)/t24-,25+,26-,29-/m0/s1
• InChIKey: JRTBQOPXCQMQLH-BVXNIFABSA-N
• XLogP: 3.76
• TPSA: 99.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-morpholin-4-ylethylamino)methyl]-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-[(2-morpholin-4-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate (CID 69016837) is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-morpholin-4-ylethylamino)methyl]-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-[(2-morpholin-4-ylethylamino)methyl]-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-[(2-morpholin-4-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is CCCCCCCOC[C@@]12O[C@@H](CNCCN3CCOCC3)[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-[(2-morpholin-4-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate?

The InChIKey is JRTBQOPXCQMQLH-BVXNIFABSA-N. The full InChI is InChI=1S/C29H47N3O7/c1-4-5-6-7-11-18-35-22-29-26(38-28(2,3)39-29)25(36-27(33)31-23-12-9-8-10-13-23)24(37-29)21-30-14-15-32-16-19-34-20-17-32/h8-10,12-13,24-26,30H,4-7,11,14-22H2,1-3H3,(H,31,33)/t24-,25+,26-,29-/m0/s1.

What are the key properties of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-morpholin-4-ylethylamino)methyl]-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-[(2-morpholin-4-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate has a molecular weight of 549.71 g/mol, XLogP of 3.76, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-morpholin-4-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate is sourced from PubChem (CID 69016837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).