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

C34H28O9 — CID 89495395

IUPAC[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(COC(=O)c2ccccc2)O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H28O9/c1-34(22-39-29(35)23-14-6-2-7-15-23)28(41-31(37)25-18-10-4-11-19-25)27(40-30(36)24-16-8-3-9-17-24)33(43-34)42-32(38)26-20-12-5-13-21-26/h2-21,27-28,33H,22H2,1H3/t27-,28+,33+,34-/m1/s1
InChIKeyVRJUAWSOMRZFJI-RYJMLKPZSA-N
MW580.59 g/mol
LogP5.27
Rot. Bonds9

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

[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate (PubChem CID 89495395) has the molecular formula C34H28O9 and a molecular weight of 580.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
PubChem CID89495395
Molecular FormulaC34H28O9
Molecular Weight580.59 g/mol
Exact Mass580.17
IUPAC Name[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(COC(=O)c2ccccc2)O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H28O9/c1-34(22-39-29(35)23-14-6-2-7-15-23)28(41-31(37)25-18-10-4-11-19-25)27(40-30(36)24-16-8-3-9-17-24)33(43-34)42-32(38)26-20-12-5-13-21-26/h2-21,27-28,33H,22H2,1H3/t27-,28+,33+,34-/m1/s1
InChIKeyVRJUAWSOMRZFJI-RYJMLKPZSA-N
XLogP5.27
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate
CID 10815303
[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate
CID 16741796
[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate
CID 18632083
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
CID 91284677
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(2S,3S,5S)-5,6,7-triacetyloxy-4-oxaspiro[2.4]heptan-2-yl]methyl benzoate
CID 174023981
[(2S,3R,4R,5R)-4,5-diacetyloxy-2-[(2S)-2,3-dihydroxy-1-oxo-1-phenylpropan-2-yl]-3-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 70201682
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate (CID 89495395) is [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate is C[C@]1(COC(=O)c2ccccc2)O[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate?
The InChIKey is VRJUAWSOMRZFJI-RYJMLKPZSA-N. The full InChI is InChI=1S/C34H28O9/c1-34(22-39-29(35)23-14-6-2-7-15-23)28(41-31(37)25-18-10-4-11-19-25)27(40-30(36)24-16-8-3-9-17-24)33(43-34)42-32(38)26-20-12-5-13-21-26/h2-21,27-28,33H,22H2,1H3/t27-,28+,33+,34-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate?
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate has a molecular weight of 580.59 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 89495395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).