(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate

C28H22O8 — CID 123913248

IUPAC(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
SMILESC#CC1(O)C(OC(=O)c2ccccc2)OC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H22O8/c1-2-28(32)23(35-25(30)20-14-8-4-9-15-20)22(18-33-24(29)19-12-6-3-7-13-19)34-27(28)36-26(31)21-16-10-5-11-17-21/h1,3-17,22-23,27,32H,18H2
InChIKeyWGLJCEFHNZMBRH-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.02
Rot. Bonds7

About (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate

(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate (PubChem CID 123913248) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
PubChem CID123913248
Molecular FormulaC28H22O8
Molecular Weight486.48 g/mol
Exact Mass486.13
IUPAC Name(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
SMILESC#CC1(O)C(OC(=O)c2ccccc2)OC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H22O8/c1-2-28(32)23(35-25(30)20-14-8-4-9-15-20)22(18-33-24(29)19-12-6-3-7-13-19)34-27(28)36-26(31)21-16-10-5-11-17-21/h1,3-17,22-23,27,32H,18H2
InChIKeyWGLJCEFHNZMBRH-UHFFFAOYSA-N
XLogP3.02
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
CID 139537448
[(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate
CID 138640474
[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 22896141
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,3S,4R)-3-benzoyloxy-4-ethenyl-5-methoxy-4-methyloxolan-2-yl]methyl benzoate
CID 134352866
[(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)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807

Frequently Asked Questions

What is the IUPAC name of (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate?
The IUPAC name of (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate (CID 123913248) is (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate.
What is the SMILES notation for (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate?
The canonical SMILES for (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate is C#CC1(O)C(OC(=O)c2ccccc2)OC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate?
The InChIKey is WGLJCEFHNZMBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O8/c1-2-28(32)23(35-25(30)20-14-8-4-9-15-20)22(18-33-24(29)19-12-6-3-7-13-19)34-27(28)36-26(31)21-16-10-5-11-17-21/h1,3-17,22-23,27,32H,18H2.
What are the key properties of (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate?
(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate has a molecular weight of 486.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate is sourced from PubChem (CID 123913248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).