(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C10H14O3 — CID 130884529

IUPAC(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)C2C=CC(C2)[C@H]1CO
InChIInChI=1S/C10H14O3/c1-10(9(12)13)7-3-2-6(4-7)8(10)5-11/h2-3,6-8,11H,4-5H2,1H3,(H,12,13)/t6?,7?,8-,10+/m1/s1
InChIKeyUPXCTXBMMJDGJV-VUMZSGCYSA-N
MW182.22 g/mol
LogP0.89
Rot. Bonds2

About (2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 130884529) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID130884529
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@]1(C(=O)O)C2C=CC(C2)[C@H]1CO
InChIInChI=1S/C10H14O3/c1-10(9(12)13)7-3-2-6(4-7)8(10)5-11/h2-3,6-8,11H,4-5H2,1H3,(H,12,13)/t6?,7?,8-,10+/m1/s1
InChIKeyUPXCTXBMMJDGJV-VUMZSGCYSA-N
XLogP0.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182
(1R,2S,3S,4R)-3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98088700
(1R,2R,3R,4R)-2-methyl-3-[[(2-phenylacetyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124754837
[3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 18761719
3-(2-adamantyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;1,2,3,3,4,4-hexafluorocyclobutene
CID 87997145
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
(1R,2R,3R,4R)-2-methyl-3-[[[2-(4-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23350788
3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 19102317
dipropyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186874
2-amino-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 85377571
5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
CID 129120880
2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 22261276

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 130884529) is (2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@]1(C(=O)O)C2C=CC(C2)[C@H]1CO.
What is the InChIKey of (2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UPXCTXBMMJDGJV-VUMZSGCYSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(9(12)13)7-3-2-6(4-7)8(10)5-11/h2-3,6-8,11H,4-5H2,1H3,(H,12,13)/t6?,7?,8-,10+/m1/s1.
What are the key properties of (2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 130884529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).