benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate

C39H56Cl3NO11 — CID 90869663

About benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate

benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate (PubChem CID 90869663) has the molecular formula C39H56Cl3NO11 and a molecular weight of 821.23 g/mol. Its IUPAC name is benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
• PubChem CID: 90869663
• Molecular Formula: C39H56Cl3NO11
• Molecular Weight: 821.23 g/mol
• Exact Mass: 819.29
• IUPAC Name: benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate
• SMILES: CCCCCCCCCCC[C@H](CCO[C@H]1[C@H](O)[C@@H](COC(=O)OCc2ccccc2)O[C@H](O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl)OCc1ccc(OC)cc1
• InChI: InChI=1S/C39H56Cl3NO11/c1-3-4-5-6-7-8-9-10-14-17-31(50-24-29-18-20-30(48-2)21-19-29)22-23-49-35-33(43-37(46)53-27-39(40,41)42)36(45)54-32(34(35)44)26-52-38(47)51-25-28-15-12-11-13-16-28/h11-13,15-16,18-21,31-36,44-45H,3-10,14,17,22-27H2,1-2H3,(H,43,46)/t31-,32-,33-,34-,35-,36+/m1/s1
• InChIKey: QUDMGWMUJHBRLA-QXZCWUTFSA-N
• XLogP: 8.17
• TPSA: 151.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.23
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?

The IUPAC name of benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate (CID 90869663) is benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate.

What is the SMILES notation for benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?

The canonical SMILES for benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate is CCCCCCCCCCC[C@H](CCO[C@H]1[C@H](O)[C@@H](COC(=O)OCc2ccccc2)O[C@H](O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl)OCc1ccc(OC)cc1.

What is the InChIKey of benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?

The InChIKey is QUDMGWMUJHBRLA-QXZCWUTFSA-N. The full InChI is InChI=1S/C39H56Cl3NO11/c1-3-4-5-6-7-8-9-10-14-17-31(50-24-29-18-20-30(48-2)21-19-29)22-23-49-35-33(43-37(46)53-27-39(40,41)42)36(45)54-32(34(35)44)26-52-38(47)51-25-28-15-12-11-13-16-28/h11-13,15-16,18-21,31-36,44-45H,3-10,14,17,22-27H2,1-2H3,(H,43,46)/t31-,32-,33-,34-,35-,36+/m1/s1.

What are the key properties of benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate?

benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate has a molecular weight of 821.23 g/mol, XLogP of 8.17, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl carbonate is sourced from PubChem (CID 90869663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).