[(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

C34H38Cl3NO6 — CID 57409611

About [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

[(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 57409611) has the molecular formula C34H38Cl3NO6 and a molecular weight of 663.04 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
• PubChem CID: 57409611
• Molecular Formula: C34H38Cl3NO6
• Molecular Weight: 663.04 g/mol
• Exact Mass: 661.18
• IUPAC Name: [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
• SMILES: [H]/N=C(/OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)C1CC1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C34H38Cl3NO6/c1-23(27-17-18-27)42-31-30(41-21-26-15-9-4-10-16-26)29(40-20-25-13-7-3-8-14-25)28(22-39-19-24-11-5-2-6-12-24)43-32(31)44-33(38)34(35,36)37/h2-16,23,27-32,38H,17-22H2,1H3/b38-33+/t23?,28-,29-,30+,31-,32?/m1/s1
• InChIKey: TWKMYALRASCTJB-VQBDZSGDSA-N
• XLogP: 7.65
• TPSA: 79.23 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	663.04
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?

The IUPAC name of [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 57409611) is [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

What is the SMILES notation for [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?

The canonical SMILES for [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)C1CC1)C(Cl)(Cl)Cl.

What is the InChIKey of [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?

The InChIKey is TWKMYALRASCTJB-VQBDZSGDSA-N. The full InChI is InChI=1S/C34H38Cl3NO6/c1-23(27-17-18-27)42-31-30(41-21-26-15-9-4-10-16-26)29(40-20-25-13-7-3-8-14-25)28(22-39-19-24-11-5-2-6-12-24)43-32(31)44-33(38)34(35,36)37/h2-16,23,27-32,38H,17-22H2,1H3/b38-33+/t23?,28-,29-,30+,31-,32?/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?

[(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 663.04 g/mol, XLogP of 7.65, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 57409611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).