[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate

C63H55O20P — CID 46188129

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COP(OC)O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C63H55O20P/c1-71-62-53(81-60(69)45-34-20-8-21-35-45)51(79-58(67)43-30-16-6-17-31-43)50(78-57(66)42-28-14-5-15-29-42)48(75-62)39-74-84(72-2)83-63-54(82-61(70)46-36-22-9-23-37-46)52(80-59(68)44-32-18-7-19-33-44)49(77-56(65)41-26-12-4-13-27-41)47(76-63)38-73-55(64)40-24-10-3-11-25-40/h3-37,47-54,62-63H,38-39H2,1-2H3/t47-,48-,49-,50-,51+,52+,53-,54-,62+,63+,84?/m1/s1
InChIKeyVZJTZORMHCKOKL-AKHGURLVSA-N
MW1163.09 g/mol
LogP9.20
Rot. Bonds22

About [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate (PubChem CID 46188129) has the molecular formula C63H55O20P and a molecular weight of 1163.09 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate
PubChem CID46188129
Molecular FormulaC63H55O20P
Molecular Weight1163.09 g/mol
Exact Mass1162.30
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COP(OC)O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C63H55O20P/c1-71-62-53(81-60(69)45-34-20-8-21-35-45)51(79-58(67)43-30-16-6-17-31-43)50(78-57(66)42-28-14-5-15-29-42)48(75-62)39-74-84(72-2)83-63-54(82-61(70)46-36-22-9-23-37-46)52(80-59(68)44-32-18-7-19-33-44)49(77-56(65)41-26-12-4-13-27-41)47(76-63)38-73-55(64)40-24-10-3-11-25-40/h3-37,47-54,62-63H,38-39H2,1-2H3/t47-,48-,49-,50-,51+,52+,53-,54-,62+,63+,84?/m1/s1
InChIKeyVZJTZORMHCKOKL-AKHGURLVSA-N
XLogP9.20
TPSA239.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.09
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(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,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(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)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 68648134
[(2R,3R,4R,5S,6S)-4,5-dibenzoyloxy-3-chloro-6-methoxyoxan-2-yl]methyl benzoate
CID 98049171

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate (CID 46188129) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](COP(OC)O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is VZJTZORMHCKOKL-AKHGURLVSA-N. The full InChI is InChI=1S/C63H55O20P/c1-71-62-53(81-60(69)45-34-20-8-21-35-45)51(79-58(67)43-30-16-6-17-31-43)50(78-57(66)42-28-14-5-15-29-42)48(75-62)39-74-84(72-2)83-63-54(82-61(70)46-36-22-9-23-37-46)52(80-59(68)44-32-18-7-19-33-44)49(77-56(65)41-26-12-4-13-27-41)47(76-63)38-73-55(64)40-24-10-3-11-25-40/h3-37,47-54,62-63H,38-39H2,1-2H3/t47-,48-,49-,50-,51+,52+,53-,54-,62+,63+,84?/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1163.09 g/mol, XLogP of 9.20, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[methoxy-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]phosphanyl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 46188129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).