[(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate

C15H16O6 — CID 10637363

IUPAC[(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate
SMILESC#C[C@@]1(O)[C@@H](COC(=O)c2ccccc2)OC(OC)[C@@H]1O
InChIInChI=1S/C15H16O6/c1-3-15(18)11(21-14(19-2)12(15)16)9-20-13(17)10-7-5-4-6-8-10/h1,4-8,11-12,14,16,18H,9H2,2H3/t11-,12+,14?,15-/m1/s1
InChIKeyWHRIHEKLSITXEV-BNGAQMRFSA-N
MW292.29 g/mol
LogP-0.06
Rot. Bonds4

About [(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate

[(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate (PubChem CID 10637363) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is [(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate
PubChem CID10637363
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name[(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate
SMILESC#C[C@@]1(O)[C@@H](COC(=O)c2ccccc2)OC(OC)[C@@H]1O
InChIInChI=1S/C15H16O6/c1-3-15(18)11(21-14(19-2)12(15)16)9-20-13(17)10-7-5-4-6-8-10/h1,4-8,11-12,14,16,18H,9H2,2H3/t11-,12+,14?,15-/m1/s1
InChIKeyWHRIHEKLSITXEV-BNGAQMRFSA-N
XLogP-0.06
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 22887290
(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
CID 123913248
[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate
CID 18660675
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101037423
[(3aS,5S,6S,6aS)-6-ethynyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-chlorobenzoate
CID 124891043
[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate
CID 68986429
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 174224819
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate (CID 10637363) is [(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate is C#C[C@@]1(O)[C@@H](COC(=O)c2ccccc2)OC(OC)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate?
The InChIKey is WHRIHEKLSITXEV-BNGAQMRFSA-N. The full InChI is InChI=1S/C15H16O6/c1-3-15(18)11(21-14(19-2)12(15)16)9-20-13(17)10-7-5-4-6-8-10/h1,4-8,11-12,14,16,18H,9H2,2H3/t11-,12+,14?,15-/m1/s1.
What are the key properties of [(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate?
[(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate has a molecular weight of 292.29 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10637363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).