[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate

C31H32Cl3NO8 — CID 102466388

IUPAC[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate
SMILESCO[C@H]1O[C@H](COC(=O)NC(=O)C(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H32Cl3NO8/c1-38-28-27(41-19-23-15-9-4-10-16-23)26(40-18-22-13-7-3-8-14-22)25(39-17-21-11-5-2-6-12-21)24(43-28)20-42-30(37)35-29(36)31(32,33)34/h2-16,24-28H,17-20H2,1H3,(H,35,36,37)/t24-,25-,26+,27-,28+/m1/s1
InChIKeyJCGNDQKYKKFXAO-DFLSAPQXSA-N
MW652.96 g/mol
LogP5.74
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate

[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate (PubChem CID 102466388) has the molecular formula C31H32Cl3NO8 and a molecular weight of 652.96 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate
PubChem CID102466388
Molecular FormulaC31H32Cl3NO8
Molecular Weight652.96 g/mol
Exact Mass651.12
IUPAC Name[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate
SMILESCO[C@H]1O[C@H](COC(=O)NC(=O)C(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H32Cl3NO8/c1-38-28-27(41-19-23-15-9-4-10-16-23)26(40-18-22-13-7-3-8-14-22)25(39-17-21-11-5-2-6-12-21)24(43-28)20-42-30(37)35-29(36)31(32,33)34/h2-16,24-28H,17-20H2,1H3,(H,35,36,37)/t24-,25-,26+,27-,28+/m1/s1
InChIKeyJCGNDQKYKKFXAO-DFLSAPQXSA-N
XLogP5.74
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.96
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]acetamide
CID 90113504
(2R,3R,4S,5R,6S)-2-(chloromethoxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 54470697
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
[(2R,3R,4S,5R)-5-[(2S,3S,4R,5R)-5-(benzoyloxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 46895699
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]carbamate
CID 101408323
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
[(3R,6S)-6-[[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 163470543
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101122821
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate (CID 102466388) is [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate is CO[C@H]1O[C@H](COC(=O)NC(=O)C(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate?
The InChIKey is JCGNDQKYKKFXAO-DFLSAPQXSA-N. The full InChI is InChI=1S/C31H32Cl3NO8/c1-38-28-27(41-19-23-15-9-4-10-16-23)26(40-18-22-13-7-3-8-14-22)25(39-17-21-11-5-2-6-12-21)24(43-28)20-42-30(37)35-29(36)31(32,33)34/h2-16,24-28H,17-20H2,1H3,(H,35,36,37)/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate?
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate has a molecular weight of 652.96 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl N-(2,2,2-trichloroacetyl)carbamate is sourced from PubChem (CID 102466388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).