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

C48H41O13P — CID 170416016

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C48H41O13P/c49-44(36-23-11-3-12-24-36)54-33-40-41(58-45(50)37-25-13-4-14-26-37)42(59-46(51)38-27-15-5-16-28-38)43(60-47(52)39-29-17-6-18-30-39)48(57-40)61-62(53,55-31-34-19-7-1-8-20-34)56-32-35-21-9-2-10-22-35/h1-30,40-43,48H,31-33H2/t40-,41-,42+,43+,48+/m1/s1
InChIKeyQPLBBUBIVKYCFN-QSLCVBDPSA-N
MW856.82 g/mol
LogP8.80
Rot. Bonds17

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

[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate (PubChem CID 170416016) has the molecular formula C48H41O13P and a molecular weight of 856.82 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate
PubChem CID170416016
Molecular FormulaC48H41O13P
Molecular Weight856.82 g/mol
Exact Mass856.23
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C48H41O13P/c49-44(36-23-11-3-12-24-36)54-33-40-41(58-45(50)37-25-13-4-14-26-37)42(59-46(51)38-27-15-5-16-28-38)43(60-47(52)39-29-17-6-18-30-39)48(57-40)61-62(53,55-31-34-19-7-1-8-20-34)56-32-35-21-9-2-10-22-35/h1-30,40-43,48H,31-33H2/t40-,41-,42+,43+,48+/m1/s1
InChIKeyQPLBBUBIVKYCFN-QSLCVBDPSA-N
XLogP8.80
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.82
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
CID 170356830
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
CID 101441942
[(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
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(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,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate
CID 24858010
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate (CID 170416016) is [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate?
The InChIKey is QPLBBUBIVKYCFN-QSLCVBDPSA-N. The full InChI is InChI=1S/C48H41O13P/c49-44(36-23-11-3-12-24-36)54-33-40-41(58-45(50)37-25-13-4-14-26-37)42(59-46(51)38-27-15-5-16-28-38)43(60-47(52)39-29-17-6-18-30-39)48(57-40)61-62(53,55-31-34-19-7-1-8-20-34)56-32-35-21-9-2-10-22-35/h1-30,40-43,48H,31-33H2/t40-,41-,42+,43+,48+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate has a molecular weight of 856.82 g/mol, XLogP of 8.80, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 170416016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).