1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol

C28H34O5 — CID 157161478

IUPAC1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol
SMILESO=C(O)C12CCC(c3ccccc3)(CC1)OC2.OCC12CCC(c3ccccc3)(CC1)OC2
InChIInChI=1S/C14H16O3.C14H18O2/c15-12(16)13-6-8-14(9-7-13,17-10-13)11-4-2-1-3-5-11;15-10-13-6-8-14(9-7-13,16-11-13)12-4-2-1-3-5-12/h1-5H,6-10H2,(H,15,16);1-5,15H,6-11H2
InChIKeyAMKSLHXELPHHQR-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.02
Rot. Bonds4

About 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol

1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol (PubChem CID 157161478) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol.

Molecular Properties

Compound Name1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol
PubChem CID157161478
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol
SMILESO=C(O)C12CCC(c3ccccc3)(CC1)OC2.OCC12CCC(c3ccccc3)(CC1)OC2
InChIInChI=1S/C14H16O3.C14H18O2/c15-12(16)13-6-8-14(9-7-13,17-10-13)11-4-2-1-3-5-11;15-10-13-6-8-14(9-7-13,16-11-13)12-4-2-1-3-5-12/h1-5H,6-10H2,(H,15,16);1-5,15H,6-11H2
InChIKeyAMKSLHXELPHHQR-UHFFFAOYSA-N
XLogP5.02
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol 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

methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
CID 138584881
(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)carbamic acid
CID 130431703
1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
CID 167497503
4-(bromomethyl)-1-phenyl-2-oxabicyclo[2.1.1]hexane
CID 167727643
1-imino-4-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]butan-2-one
CID 123366407
(2S)-5-[1-(3-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]pentane-1,2-diol
CID 90410674
2-[1-(2-phenoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethanol
CID 90409078
acetic acid;guanidine;1-phenylcyclohexan-1-ol
CID 174473231
cis-methyl (1R,2R)-2-[2-[1-(3-hydroxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylate
CID 90408328
1-(5-methyl-2,2-diphenyl-1,3-dioxan-5-yl)ethanone
CID 90221549
(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid
CID 163625725
cis-(1R,2R)-2-[2-[1-[3-(4-hydroxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethyl]cyclopropane-1-carboxylic acid
CID 90409279

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol?
The IUPAC name of 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol (CID 157161478) is 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol.
What is the SMILES notation for 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol?
The canonical SMILES for 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol is O=C(O)C12CCC(c3ccccc3)(CC1)OC2.OCC12CCC(c3ccccc3)(CC1)OC2.
What is the InChIKey of 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol?
The InChIKey is AMKSLHXELPHHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3.C14H18O2/c15-12(16)13-6-8-14(9-7-13,17-10-13)11-4-2-1-3-5-11;15-10-13-6-8-14(9-7-13,16-11-13)12-4-2-1-3-5-12/h1-5H,6-10H2,(H,15,16);1-5,15H,6-11H2.
What are the key properties of 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol?
1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol has a molecular weight of 450.58 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylic acid;(1-phenyl-2-oxabicyclo[2.2.2]octan-4-yl)methanol is sourced from PubChem (CID 157161478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).