methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate

C32H50N2O8 — CID 68591552

About methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate

methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate (PubChem CID 68591552) has the molecular formula C32H50N2O8 and a molecular weight of 590.76 g/mol. Its IUPAC name is methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate
• PubChem CID: 68591552
• Molecular Formula: C32H50N2O8
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.36
• IUPAC Name: methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate
• SMILES: CCCCCCCOC[C@]12O[C@H](CN3CCCCCC3)[C@H](OC(=O)Nc3ccc(CC(=O)OC)cc3)[C@H]1OC(C)(C)O2
• InChI: InChI=1S/C32H50N2O8/c1-5-6-7-10-13-20-38-23-32-29(41-31(2,3)42-32)28(26(40-32)22-34-18-11-8-9-12-19-34)39-30(36)33-25-16-14-24(15-17-25)21-27(35)37-4/h14-17,26,28-29H,5-13,18-23H2,1-4H3,(H,33,36)/t26-,28+,29-,32-/m1/s1
• InChIKey: JDPBPAWGCQBUIZ-FTWHEKFWSA-N
• XLogP: 5.43
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
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 methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate (CID 68591552) is methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate is CCCCCCCOC[C@]12O[C@H](CN3CCCCCC3)[C@H](OC(=O)Nc3ccc(CC(=O)OC)cc3)[C@H]1OC(C)(C)O2.

What is the InChIKey of methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate?

The InChIKey is JDPBPAWGCQBUIZ-FTWHEKFWSA-N. The full InChI is InChI=1S/C32H50N2O8/c1-5-6-7-10-13-20-38-23-32-29(41-31(2,3)42-32)28(26(40-32)22-34-18-11-8-9-12-19-34)39-30(36)33-25-16-14-24(15-17-25)21-27(35)37-4/h14-17,26,28-29H,5-13,18-23H2,1-4H3,(H,33,36)/t26-,28+,29-,32-/m1/s1.

What are the key properties of methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate?

methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate has a molecular weight of 590.76 g/mol, XLogP of 5.43, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate is sourced from PubChem (CID 68591552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).