(3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate

C23H22O6 — CID 134169582

IUPAC(3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate
SMILESC#CCOC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C
InChIInChI=1S/C23H22O6/c1-3-14-26-23-16(2)20(29-22(25)18-12-8-5-9-13-18)19(28-23)15-27-21(24)17-10-6-4-7-11-17/h1,4-13,16,19-20,23H,14-15H2,2H3
InChIKeyUTRHAEWDTGMUGN-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.08
Rot. Bonds7

About (3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate

(3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate (PubChem CID 134169582) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is (3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate
PubChem CID134169582
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name(3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate
SMILESC#CCOC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C
InChIInChI=1S/C23H22O6/c1-3-14-26-23-16(2)20(29-22(25)18-12-8-5-9-13-18)19(28-23)15-27-21(24)17-10-6-4-7-11-17/h1,4-13,16,19-20,23H,14-15H2,2H3
InChIKeyUTRHAEWDTGMUGN-UHFFFAOYSA-N
XLogP3.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114
[(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,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(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,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(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
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate?
The IUPAC name of (3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate (CID 134169582) is (3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate.
What is the SMILES notation for (3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate?
The canonical SMILES for (3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate is C#CCOC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1C.
What is the InChIKey of (3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate?
The InChIKey is UTRHAEWDTGMUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-3-14-26-23-16(2)20(29-22(25)18-12-8-5-9-13-18)19(28-23)15-27-21(24)17-10-6-4-7-11-17/h1,4-13,16,19-20,23H,14-15H2,2H3.
What are the key properties of (3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate?
(3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate has a molecular weight of 394.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-4-methyl-5-prop-2-ynoxyoxolan-2-yl)methyl benzoate is sourced from PubChem (CID 134169582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).