[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate

C30H24O9 — CID 18660675

IUPAC[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate
SMILESC#C[C@@]1(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(OC(C)=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H24O9/c1-3-30(39-28(34)23-17-11-6-12-18-23)24(19-35-26(32)21-13-7-4-8-14-21)37-29(36-20(2)31)25(30)38-27(33)22-15-9-5-10-16-22/h1,4-18,24-25,29H,19H2,2H3/t24-,25+,29?,30-/m1/s1
InChIKeyZCNJZCTTWIADED-XWQKXFBKSA-N
MW528.51 g/mol
LogP3.59
Rot. Bonds8

About [(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate

[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate (PubChem CID 18660675) has the molecular formula C30H24O9 and a molecular weight of 528.51 g/mol. Its IUPAC name is [(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate
PubChem CID18660675
Molecular FormulaC30H24O9
Molecular Weight528.51 g/mol
Exact Mass528.14
IUPAC Name[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate
SMILESC#C[C@@]1(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(OC(C)=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H24O9/c1-3-30(39-28(34)23-17-11-6-12-18-23)24(19-35-26(32)21-13-7-4-8-14-21)37-29(36-20(2)31)25(30)38-27(33)22-15-9-5-10-16-22/h1,4-18,24-25,29H,19H2,2H3/t24-,25+,29?,30-/m1/s1
InChIKeyZCNJZCTTWIADED-XWQKXFBKSA-N
XLogP3.59
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
CID 134864803
[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate
CID 68986429
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(3S,4R,5R)-3,4-dibenzoyloxy-3-ethynyloxathiolan-5-yl]methyl benzoate
CID 138485291
[(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 10637363
[(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
methyl 2-benzyl-3-(methylamino)-3-oxo-2-[[(2R,3R,4R)-3,4,5-triacetyloxy-3-ethynyloxolan-2-yl]methoxy]propanoate
CID 146276688
(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
CID 123913248
[(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate
CID 156571665
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate (CID 18660675) is [(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate is C#C[C@@]1(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(OC(C)=O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate?
The InChIKey is ZCNJZCTTWIADED-XWQKXFBKSA-N. The full InChI is InChI=1S/C30H24O9/c1-3-30(39-28(34)23-17-11-6-12-18-23)24(19-35-26(32)21-13-7-4-8-14-21)37-29(36-20(2)31)25(30)38-27(33)22-15-9-5-10-16-22/h1,4-18,24-25,29H,19H2,2H3/t24-,25+,29?,30-/m1/s1.
What are the key properties of [(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate has a molecular weight of 528.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 18660675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).