1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

C8H12O4 — CID 138040155

IUPAC1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCC1OC2(CO)CC1(C(=O)O)C2
InChIInChI=1S/C8H12O4/c1-5-8(6(10)11)2-7(3-8,4-9)12-5/h5,9H,2-4H2,1H3,(H,10,11)
InChIKeyOXVCEMMNWPCGPB-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.00
Rot. Bonds2

About 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 138040155) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID138040155
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCC1OC2(CO)CC1(C(=O)O)C2
InChIInChI=1S/C8H12O4/c1-5-8(6(10)11)2-7(3-8,4-9)12-5/h5,9H,2-4H2,1H3,(H,10,11)
InChIKeyOXVCEMMNWPCGPB-UHFFFAOYSA-N
XLogP0.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid 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

Secosyrin 1
CID 11184852
Ethyl 1-(hydroxymethyl)-2-oxabicyclo(2.1.1)hexane-4-carboxylate
CID 138039631
1-(Methoxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 155821387
1-(Hydroxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 137965895
Ethyl 1-(hydroxymethyl)-3,3-dimethyl-2-oxabicyclo(2.1.1)hexane-4-carboxylate
CID 137966029
4-(Hydroxymethyl)-3-oxaspiro[bicyclo[2.1.1]hexane-2,3'-oxetane]-1-carboxylic acid
CID 138040874
4-(Ethoxycarbonyl)-1-methyl-2-oxabicyclo(2.1.1)hexane-3-carboxylic acid
CID 165587930
Methyl 1-(hydroxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 178344162
(3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one
CID 102034932
(4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methoxy-4-methyloxolan-2-one
CID 135038803
CID 178200021
CID 178200021
[(3R,4S,5S)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] hexanoate
CID 10492390

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 138040155) is 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is CC1OC2(CO)CC1(C(=O)O)C2.
What is the InChIKey of 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is OXVCEMMNWPCGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-8(6(10)11)2-7(3-8,4-9)12-5/h5,9H,2-4H2,1H3,(H,10,11).
What are the key properties of 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 138040155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).