benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate

C33H47NO8 — CID 59426847

About benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate

benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate (PubChem CID 59426847) has the molecular formula C33H47NO8 and a molecular weight of 585.74 g/mol. Its IUPAC name is benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
• PubChem CID: 59426847
• Molecular Formula: C33H47NO8
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.33
• IUPAC Name: benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
• SMILES: COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OCc2ccccc2)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
• InChI: InChI=1S/C33H47NO8/c1-21(2)25(31(35)24-13-14-28(39-6)30(17-24)40-16-10-15-38-5)18-27(29-19-26(22(3)4)32(36)42-29)34-33(37)41-20-23-11-8-7-9-12-23/h7-9,11-14,17,21-22,25-27,29,31,35H,10,15-16,18-20H2,1-6H3,(H,34,37)/t25-,26-,27-,29-,31?/m0/s1
• InChIKey: OCZJDKYTQQPOIQ-MLANLKHBSA-N
• XLogP: 5.69
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

The IUPAC name of benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate (CID 59426847) is benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate.

What is the SMILES notation for benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

The canonical SMILES for benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate is COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OCc2ccccc2)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.

What is the InChIKey of benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

The InChIKey is OCZJDKYTQQPOIQ-MLANLKHBSA-N. The full InChI is InChI=1S/C33H47NO8/c1-21(2)25(31(35)24-13-14-28(39-6)30(17-24)40-16-10-15-38-5)18-27(29-19-26(22(3)4)32(36)42-29)34-33(37)41-20-23-11-8-7-9-12-23/h7-9,11-14,17,21-22,25-27,29,31,35H,10,15-16,18-20H2,1-6H3,(H,34,37)/t25-,26-,27-,29-,31?/m0/s1.

What are the key properties of benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate?

benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate has a molecular weight of 585.74 g/mol, XLogP of 5.69, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate is sourced from PubChem (CID 59426847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).