[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate

C41H34O10 — CID 11490912

IUPAC[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H34O10/c42-37(29-18-8-2-9-19-29)47-27-33-34(49-38(43)30-20-10-3-11-21-30)35(46-26-28-16-6-1-7-17-28)36(50-39(44)31-22-12-4-13-23-31)41(48-33)51-40(45)32-24-14-5-15-25-32/h1-25,33-36,41H,26-27H2/t33-,34+,35-,36+,41+/m0/s1
InChIKeyGALCYWIRRKZYFE-RMNOJEGLSA-N
MW686.71 g/mol
LogP6.46
Rot. Bonds12

About [(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate

[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate (PubChem CID 11490912) has the molecular formula C41H34O10 and a molecular weight of 686.71 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
PubChem CID11490912
Molecular FormulaC41H34O10
Molecular Weight686.71 g/mol
Exact Mass686.22
IUPAC Name[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H34O10/c42-37(29-18-8-2-9-19-29)47-27-33-34(49-38(43)30-20-10-3-11-21-30)35(46-26-28-16-6-1-7-17-28)36(50-39(44)31-22-12-4-13-23-31)41(48-33)51-40(45)32-24-14-5-15-25-32/h1-25,33-36,41H,26-27H2/t33-,34+,35-,36+,41+/m0/s1
InChIKeyGALCYWIRRKZYFE-RMNOJEGLSA-N
XLogP6.46
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 122396033
[(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
[(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
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101202495
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate (CID 11490912) is [(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate is O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?
The InChIKey is GALCYWIRRKZYFE-RMNOJEGLSA-N. The full InChI is InChI=1S/C41H34O10/c42-37(29-18-8-2-9-19-29)47-27-33-34(49-38(43)30-20-10-3-11-21-30)35(46-26-28-16-6-1-7-17-28)36(50-39(44)31-22-12-4-13-23-31)41(48-33)51-40(45)32-24-14-5-15-25-32/h1-25,33-36,41H,26-27H2/t33-,34+,35-,36+,41+/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate?
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate has a molecular weight of 686.71 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11490912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).