(4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate

C15H16O5 — CID 142701000

IUPAC(4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate
SMILESC#CC1(O)CC(COC(=O)c2ccc(C)cc2)OC1O
InChIInChI=1S/C15H16O5/c1-3-15(18)8-12(20-14(15)17)9-19-13(16)11-6-4-10(2)5-7-11/h1,4-7,12,14,17-18H,8-9H2,2H3
InChIKeyZHEQIKQUJBDQPD-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.62
Rot. Bonds3

About (4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate

(4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate (PubChem CID 142701000) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate
PubChem CID142701000
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate
SMILESC#CC1(O)CC(COC(=O)c2ccc(C)cc2)OC1O
InChIInChI=1S/C15H16O5/c1-3-15(18)8-12(20-14(15)17)9-19-13(16)11-6-4-10(2)5-7-11/h1,4-7,12,14,17-18H,8-9H2,2H3
InChIKeyZHEQIKQUJBDQPD-UHFFFAOYSA-N
XLogP0.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine
CID 142544191
[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
CID 169437438
[4,5-dihydroxy-4-methyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22178216
(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate;ethane
CID 178006698
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
acetic acid;(5-acetyloxyoxolan-2-yl)methyl 4-methylbenzoate
CID 170572386
[(2R,3S,5R)-5-chloro-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22856734
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
[(2S,5S)-5-[(E)-1-cyano-2-hydroxyethenyl]-4-methyloxolan-2-yl]methyl 4-methylbenzoate
CID 143157628
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
CID 163794761

Frequently Asked Questions

What is the IUPAC name of (4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate?
The IUPAC name of (4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate (CID 142701000) is (4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate?
The canonical SMILES for (4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate is C#CC1(O)CC(COC(=O)c2ccc(C)cc2)OC1O.
What is the InChIKey of (4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate?
The InChIKey is ZHEQIKQUJBDQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-3-15(18)8-12(20-14(15)17)9-19-13(16)11-6-4-10(2)5-7-11/h1,4-7,12,14,17-18H,8-9H2,2H3.
What are the key properties of (4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate?
(4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate has a molecular weight of 276.29 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-4,5-dihydroxyoxolan-2-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 142701000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).