(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate

C14H14O5 — CID 71370129

IUPAC(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate
SMILESO=C(OCC12OC1C(O)C=CC2O)c1ccccc1
InChIInChI=1S/C14H14O5/c15-10-6-7-11(16)14(12(10)19-14)8-18-13(17)9-4-2-1-3-5-9/h1-7,10-12,15-16H,8H2
InChIKeyHQQFACAHYPKYTJ-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.27
Rot. Bonds3

About (2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate

(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate (PubChem CID 71370129) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate.

Molecular Properties

Compound Name(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate
PubChem CID71370129
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate
SMILESO=C(OCC12OC1C(O)C=CC2O)c1ccccc1
InChIInChI=1S/C14H14O5/c15-10-6-7-11(16)14(12(10)19-14)8-18-13(17)9-4-2-1-3-5-9/h1-7,10-12,15-16H,8H2
InChIKeyHQQFACAHYPKYTJ-UHFFFAOYSA-N
XLogP0.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate
CID 16741796
[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 51423780
[(1R,2R,4R,5S,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
CID 5317437
[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 11732289
(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
CID 14186968
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588
(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
CID 14186980
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate
CID 162989067
carbon monoxide;[(1R,6R)-1,6-dihydroxycyclohexa-2,4-dien-1-yl]methyl benzoate;iron
CID 53362822
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate?
The IUPAC name of (2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate (CID 71370129) is (2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate.
What is the SMILES notation for (2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate?
The canonical SMILES for (2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate is O=C(OCC12OC1C(O)C=CC2O)c1ccccc1.
What is the InChIKey of (2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate?
The InChIKey is HQQFACAHYPKYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c15-10-6-7-11(16)14(12(10)19-14)8-18-13(17)9-4-2-1-3-5-9/h1-7,10-12,15-16H,8H2.
What are the key properties of (2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate?
(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate has a molecular weight of 262.26 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate is sourced from PubChem (CID 71370129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).