(7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate

C16H14O3 — CID 102224500

IUPAC(7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate
SMILESO=C(OCC1(O)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C16H14O3/c17-15(12-6-2-1-3-7-12)19-11-16(18)10-13-8-4-5-9-14(13)16/h1-9,18H,10-11H2
InChIKeyINRFNIHVDJBRBW-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.29
Rot. Bonds3

About (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate

(7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate (PubChem CID 102224500) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate.

Molecular Properties

Compound Name(7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate
PubChem CID102224500
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name(7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate
SMILESO=C(OCC1(O)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C16H14O3/c17-15(12-6-2-1-3-7-12)19-11-16(18)10-13-8-4-5-9-14(13)16/h1-9,18H,10-11H2
InChIKeyINRFNIHVDJBRBW-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
CID 118899810
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
3-(1-hydroxycyclobutyl)propyl benzoate
CID 90079959
potassium hydroxymethyl benzoate
CID 22993318
2-benzoyloxyethyl benzoate;ethene
CID 67969171
(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
CID 14186980

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate?
The IUPAC name of (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate (CID 102224500) is (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate.
What is the SMILES notation for (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate?
The canonical SMILES for (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate is O=C(OCC1(O)Cc2ccccc21)c1ccccc1.
What is the InChIKey of (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate?
The InChIKey is INRFNIHVDJBRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c17-15(12-6-2-1-3-7-12)19-11-16(18)10-13-8-4-5-9-14(13)16/h1-9,18H,10-11H2.
What are the key properties of (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate?
(7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate has a molecular weight of 254.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl benzoate is sourced from PubChem (CID 102224500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).