benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate

C38H43NO9 — CID 102456608

About benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate

benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate (PubChem CID 102456608) has the molecular formula C38H43NO9 and a molecular weight of 657.76 g/mol. Its IUPAC name is benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
• PubChem CID: 102456608
• Molecular Formula: C38H43NO9
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.29
• IUPAC Name: benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
• SMILES: COc1ccc(COC[C@H]2O[C@@H](OCCNC(=O)OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O)cc1
• InChI: InChI=1S/C38H43NO9/c1-42-32-19-17-31(18-20-32)23-43-27-33-34(40)35(45-24-28-11-5-2-6-12-28)36(46-25-29-13-7-3-8-14-29)37(48-33)44-22-21-39-38(41)47-26-30-15-9-4-10-16-30/h2-20,33-37,40H,21-27H2,1H3,(H,39,41)/t33-,34-,35+,36-,37-/m1/s1
• InChIKey: SETSGCVCZRALQK-KHKVHWIZSA-N
• XLogP: 5.41
• TPSA: 113.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	5.41
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 benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate?

The IUPAC name of benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate (CID 102456608) is benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate?

The canonical SMILES for benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate is COc1ccc(COC[C@H]2O[C@@H](OCCNC(=O)OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O)cc1.

What is the InChIKey of benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate?

The InChIKey is SETSGCVCZRALQK-KHKVHWIZSA-N. The full InChI is InChI=1S/C38H43NO9/c1-42-32-19-17-31(18-20-32)23-43-27-33-34(40)35(45-24-28-11-5-2-6-12-28)36(46-25-29-13-7-3-8-14-29)37(48-33)44-22-21-39-38(41)47-26-30-15-9-4-10-16-30/h2-20,33-37,40H,21-27H2,1H3,(H,39,41)/t33-,34-,35+,36-,37-/m1/s1.

What are the key properties of benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate?

benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate has a molecular weight of 657.76 g/mol, XLogP of 5.41, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 102456608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).