1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate

C15H20O6 — CID 138108810

IUPAC1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate
SMILESCOC1OC(C(C)OC(=O)c2ccccc2)C(O)[C@@]1(C)O
InChIInChI=1S/C15H20O6/c1-9(20-13(17)10-7-5-4-6-8-10)11-12(16)15(2,18)14(19-3)21-11/h4-9,11-12,14,16,18H,1-3H3/t9?,11?,12?,14?,15-/m1/s1
InChIKeyXEVYDBYNWCACHT-KDVFWPGLSA-N
MW296.32 g/mol
LogP0.72
Rot. Bonds4

About 1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate

1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate (PubChem CID 138108810) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate.

Molecular Properties

Compound Name1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate
PubChem CID138108810
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate
SMILESCOC1OC(C(C)OC(=O)c2ccccc2)C(O)[C@@]1(C)O
InChIInChI=1S/C15H20O6/c1-9(20-13(17)10-7-5-4-6-8-10)11-12(16)15(2,18)14(19-3)21-11/h4-9,11-12,14,16,18H,1-3H3/t9?,11?,12?,14?,15-/m1/s1
InChIKeyXEVYDBYNWCACHT-KDVFWPGLSA-N
XLogP0.72
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
CID 135903539
[(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate
CID 90347964
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
CID 10747502
[(1R)-1-[(1R,2R,5S,7R)-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]oct-3-en-7-yl]ethyl] benzoate
CID 11100996
1-[(5R)-5-ethyl-2-hydroxyoxolan-3-yl]ethyl benzoate
CID 134391463
[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate
CID 101178489
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 22887290
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 10637363
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate?
The IUPAC name of 1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate (CID 138108810) is 1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate.
What is the SMILES notation for 1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate?
The canonical SMILES for 1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate is COC1OC(C(C)OC(=O)c2ccccc2)C(O)[C@@]1(C)O.
What is the InChIKey of 1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate?
The InChIKey is XEVYDBYNWCACHT-KDVFWPGLSA-N. The full InChI is InChI=1S/C15H20O6/c1-9(20-13(17)10-7-5-4-6-8-10)11-12(16)15(2,18)14(19-3)21-11/h4-9,11-12,14,16,18H,1-3H3/t9?,11?,12?,14?,15-/m1/s1.
What are the key properties of 1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate?
1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate has a molecular weight of 296.32 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3,4-dihydroxy-5-methoxy-4-methyloxolan-2-yl]ethyl benzoate is sourced from PubChem (CID 138108810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).