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

C33H38Cl3NO7 — CID 102322591

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

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate (PubChem CID 102322591) has the molecular formula C33H38Cl3NO7 and a molecular weight of 667.03 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate
• PubChem CID: 102322591
• Molecular Formula: C33H38Cl3NO7
• Molecular Weight: 667.03 g/mol
• Exact Mass: 665.17
• IUPAC Name: 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate
• SMILES: CC(C)O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C33H38Cl3NO7/c1-23(2)43-31-28(37-32(38)42-22-33(34,35)36)30(41-20-26-16-10-5-11-17-26)29(40-19-25-14-8-4-9-15-25)27(44-31)21-39-18-24-12-6-3-7-13-24/h3-17,23,27-31H,18-22H2,1-2H3,(H,37,38)/t27-,28-,29-,30-,31+/m1/s1
• InChIKey: DVJUOPWQPYJEQI-CWMPKMHISA-N
• XLogP: 6.99
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.03
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
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-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate (CID 102322591) is 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate.

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

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

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

The InChIKey is DVJUOPWQPYJEQI-CWMPKMHISA-N. The full InChI is InChI=1S/C33H38Cl3NO7/c1-23(2)43-31-28(37-32(38)42-22-33(34,35)36)30(41-20-26-16-10-5-11-17-26)29(40-19-25-14-8-4-9-15-25)27(44-31)21-39-18-24-12-6-3-7-13-24/h3-17,23,27-31H,18-22H2,1-2H3,(H,37,38)/t27-,28-,29-,30-,31+/m1/s1.

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

2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate has a molecular weight of 667.03 g/mol, XLogP of 6.99, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate is sourced from PubChem (CID 102322591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).