8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate

C59H101NO10 — CID 171604217

About 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate

8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate (PubChem CID 171604217) has the molecular formula C59H101NO10 and a molecular weight of 984.45 g/mol. Its IUPAC name is 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate.

Molecular Properties

• Compound Name: 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate
• PubChem CID: 171604217
• Molecular Formula: C59H101NO10
• Molecular Weight: 984.45 g/mol
• Exact Mass: 983.74
• IUPAC Name: 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate
• SMILES: CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)[C@@H]1COC2(CCN(C(=O)OCc3ccccc3)CC2)O1
• InChI: InChI=1S/C59H101NO10/c1-5-9-20-30-50(31-21-10-6-2)40-46-65-55(61)38-28-17-13-15-26-36-53(37-27-16-14-18-29-39-56(62)66-47-41-51(32-22-11-7-3)33-23-12-8-4)69-57(63)54-49-68-59(70-54)42-44-60(45-43-59)58(64)67-48-52-34-24-19-25-35-52/h19,24-25,34-35,50-51,53-54H,5-18,20-23,26-33,36-49H2,1-4H3/t54-/m0/s1
• InChIKey: LCNNPBFGCGOGSY-XSMLMOGHSA-N
• XLogP: 15.32
• TPSA: 126.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.45
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate?

The IUPAC name of 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate (CID 171604217) is 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate.

What is the SMILES notation for 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate?

The canonical SMILES for 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)[C@@H]1COC2(CCN(C(=O)OCc3ccccc3)CC2)O1.

What is the InChIKey of 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate?

The InChIKey is LCNNPBFGCGOGSY-XSMLMOGHSA-N. The full InChI is InChI=1S/C59H101NO10/c1-5-9-20-30-50(31-21-10-6-2)40-46-65-55(61)38-28-17-13-15-26-36-53(37-27-16-14-18-29-39-56(62)66-47-41-51(32-22-11-7-3)33-23-12-8-4)69-57(63)54-49-68-59(70-54)42-44-60(45-43-59)58(64)67-48-52-34-24-19-25-35-52/h19,24-25,34-35,50-51,53-54H,5-18,20-23,26-33,36-49H2,1-4H3/t54-/m0/s1.

What are the key properties of 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate?

8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate has a molecular weight of 984.45 g/mol, XLogP of 15.32, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-O-benzyl 3-O-[1,17-dioxo-1,17-bis(3-pentyloctoxy)heptadecan-9-yl] (3S)-1,4-dioxa-8-azaspiro[4.5]decane-3,8-dicarboxylate is sourced from PubChem (CID 171604217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).