2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate

C30H32Cl3NO7 — CID 163299962

About 2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate

2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate (PubChem CID 163299962) has the molecular formula C30H32Cl3NO7 and a molecular weight of 624.95 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
• PubChem CID: 163299962
• Molecular Formula: C30H32Cl3NO7
• Molecular Weight: 624.95 g/mol
• Exact Mass: 623.12
• IUPAC Name: 2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
• SMILES: O=C(N[C@H]1C(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C30H32Cl3NO7/c31-30(32,33)20-40-29(36)34-25-27(39-18-23-14-8-3-9-15-23)26(38-17-22-12-6-2-7-13-22)24(41-28(25)35)19-37-16-21-10-4-1-5-11-21/h1-15,24-28,35H,16-20H2,(H,34,36)/t24-,25-,26-,27-,28?/m1/s1
• InChIKey: JPOSOZMAIRKILC-OYDXEKDZSA-N
• XLogP: 5.56
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.95
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate (CID 163299962) is 2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate.

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

The canonical SMILES for 2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate is O=C(N[C@H]1C(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OCC(Cl)(Cl)Cl.

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

The InChIKey is JPOSOZMAIRKILC-OYDXEKDZSA-N. The full InChI is InChI=1S/C30H32Cl3NO7/c31-30(32,33)20-40-29(36)34-25-27(39-18-23-14-8-3-9-15-23)26(38-17-22-12-6-2-7-13-22)24(41-28(25)35)19-37-16-21-10-4-1-5-11-21/h1-15,24-28,35H,16-20H2,(H,34,36)/t24-,25-,26-,27-,28?/m1/s1.

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

2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate has a molecular weight of 624.95 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 163299962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).