[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate

C34H30O9 — CID 5063703

IUPAC[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
SMILESO=C(OC1OC(CO)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C34H30O9/c35-21-27-28(41-31(36)24-15-7-2-8-16-24)29(42-32(37)25-17-9-3-10-18-25)30(39-22-23-13-5-1-6-14-23)34(40-27)43-33(38)26-19-11-4-12-20-26/h1-20,27-30,34-35H,21-22H2
InChIKeyBLQLZMGYRSAQDS-UHFFFAOYSA-N
MW582.61 g/mol
LogP4.60
Rot. Bonds10

About [4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate

[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 5063703) has the molecular formula C34H30O9 and a molecular weight of 582.61 g/mol. Its IUPAC name is [4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
PubChem CID5063703
Molecular FormulaC34H30O9
Molecular Weight582.61 g/mol
Exact Mass582.19
IUPAC Name[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
SMILESO=C(OC1OC(CO)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C34H30O9/c35-21-27-28(41-31(36)24-15-7-2-8-16-24)29(42-32(37)25-17-9-3-10-18-25)30(39-22-23-13-5-1-6-14-23)34(40-27)43-33(38)26-19-11-4-12-20-26/h1-20,27-30,34-35H,21-22H2
InChIKeyBLQLZMGYRSAQDS-UHFFFAOYSA-N
XLogP4.60
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 86597177
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11977109
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxan-3-yl] benzoate
CID 102573418
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56631433
[(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

Frequently Asked Questions

What is the IUPAC name of [4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate (CID 5063703) is [4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate is O=C(OC1OC(CO)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is BLQLZMGYRSAQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O9/c35-21-27-28(41-31(36)24-15-7-2-8-16-24)29(42-32(37)25-17-9-3-10-18-25)30(39-22-23-13-5-1-6-14-23)34(40-27)43-33(38)26-19-11-4-12-20-26/h1-20,27-30,34-35H,21-22H2.
What are the key properties of [4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate?
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 582.61 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 5063703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).