[(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

C35H33ClO9 — CID 101103340

IUPAC[(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@H](COC(=O)Oc2ccc(Cl)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H33ClO9/c1-39-34-32(45-33(37)26-15-9-4-10-16-26)31(41-22-25-13-7-3-8-14-25)30(40-21-24-11-5-2-6-12-24)29(44-34)23-42-35(38)43-28-19-17-27(36)18-20-28/h2-20,29-32,34H,21-23H2,1H3/t29-,30-,31+,32-,34-/m1/s1
InChIKeyKTSHZAJFQDMCPA-XDURGXAYSA-N
MW633.09 g/mol
LogP6.62
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (PubChem CID 101103340) has the molecular formula C35H33ClO9 and a molecular weight of 633.09 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
PubChem CID101103340
Molecular FormulaC35H33ClO9
Molecular Weight633.09 g/mol
Exact Mass632.18
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@H](COC(=O)Oc2ccc(Cl)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H33ClO9/c1-39-34-32(45-33(37)26-15-9-4-10-16-26)31(41-22-25-13-7-3-8-14-25)30(40-21-24-11-5-2-6-12-24)29(44-34)23-42-35(38)43-28-19-17-27(36)18-20-28/h2-20,29-32,34H,21-23H2,1H3/t29-,30-,31+,32-,34-/m1/s1
InChIKeyKTSHZAJFQDMCPA-XDURGXAYSA-N
XLogP6.62
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.09
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(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
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(3aR,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10724796
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (CID 101103340) is [(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is CO[C@@H]1O[C@H](COC(=O)Oc2ccc(Cl)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The InChIKey is KTSHZAJFQDMCPA-XDURGXAYSA-N. The full InChI is InChI=1S/C35H33ClO9/c1-39-34-32(45-33(37)26-15-9-4-10-16-26)31(41-22-25-13-7-3-8-14-25)30(40-21-24-11-5-2-6-12-24)29(44-34)23-42-35(38)43-28-19-17-27(36)18-20-28/h2-20,29-32,34H,21-23H2,1H3/t29-,30-,31+,32-,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate has a molecular weight of 633.09 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(4-chlorophenoxy)carbonyloxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 101103340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).