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

C34H29O13P — CID 101441942

IUPAC[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29O13P/c35-30(22-13-5-1-6-14-22)42-21-26-27(44-31(36)23-15-7-2-8-16-23)28(45-32(37)24-17-9-3-10-18-24)29(34(43-26)47-48(39,40)41)46-33(38)25-19-11-4-12-20-25/h1-20,26-29,34H,21H2,(H2,39,40,41)/t26-,27-,28+,29+,34?/m1/s1
InChIKeyMVPHROSDXACFME-FUDYUEBSSA-N
MW676.57 g/mol
LogP4.35
Rot. Bonds11

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

[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate (PubChem CID 101441942) has the molecular formula C34H29O13P and a molecular weight of 676.57 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
PubChem CID101441942
Molecular FormulaC34H29O13P
Molecular Weight676.57 g/mol
Exact Mass676.13
IUPAC Name[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(OP(=O)(O)O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29O13P/c35-30(22-13-5-1-6-14-22)42-21-26-27(44-31(36)23-15-7-2-8-16-23)28(45-32(37)24-17-9-3-10-18-24)29(34(43-26)47-48(39,40)41)46-33(38)25-19-11-4-12-20-25/h1-20,26-29,34H,21H2,(H2,39,40,41)/t26-,27-,28+,29+,34?/m1/s1
InChIKeyMVPHROSDXACFME-FUDYUEBSSA-N
XLogP4.35
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate
CID 170416016
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(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,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
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate
CID 11843318

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate (CID 101441942) is [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(OP(=O)(O)O)[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)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate?
The InChIKey is MVPHROSDXACFME-FUDYUEBSSA-N. The full InChI is InChI=1S/C34H29O13P/c35-30(22-13-5-1-6-14-22)42-21-26-27(44-31(36)23-15-7-2-8-16-23)28(45-32(37)24-17-9-3-10-18-24)29(34(43-26)47-48(39,40)41)46-33(38)25-19-11-4-12-20-25/h1-20,26-29,34H,21H2,(H2,39,40,41)/t26-,27-,28+,29+,34?/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate has a molecular weight of 676.57 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101441942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).