hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C38H43NO12 — CID 70302078

About hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 70302078) has the molecular formula C38H43NO12 and a molecular weight of 705.76 g/mol. Its IUPAC name is hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 70302078
• Molecular Formula: C38H43NO12
• Molecular Weight: 705.76 g/mol
• Exact Mass: 705.28
• IUPAC Name: hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• SMILES: COc1ccccc1COCCCOc1ccc(C2C(COC(=O)OCO)CN(C(=O)OCO)CC2OCc2cc(O)c3ccccc3c2)cc1
• InChI: InChI=1S/C38H43NO12/c1-45-34-10-5-3-8-29(34)22-46-15-6-16-47-31-13-11-27(12-14-31)36-30(23-49-38(44)51-25-41)19-39(37(43)50-24-40)20-35(36)48-21-26-17-28-7-2-4-9-32(28)33(42)18-26/h2-5,7-14,17-18,30,35-36,40-42H,6,15-16,19-25H2,1H3
• InChIKey: OLIPXILCQCZFOU-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 162.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.76
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 70302078) is hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COc1ccccc1COCCCOc1ccc(C2C(COC(=O)OCO)CN(C(=O)OCO)CC2OCc2cc(O)c3ccccc3c2)cc1.

What is the InChIKey of hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is OLIPXILCQCZFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO12/c1-45-34-10-5-3-8-29(34)22-46-15-6-16-47-31-13-11-27(12-14-31)36-30(23-49-38(44)51-25-41)19-39(37(43)50-24-40)20-35(36)48-21-26-17-28-7-2-4-9-32(28)33(42)18-26/h2-5,7-14,17-18,30,35-36,40-42H,6,15-16,19-25H2,1H3.

What are the key properties of hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 705.76 g/mol, XLogP of 5.33, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 70302078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).