(1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid

C15H22O3 — CID 44559172

IUPAC(1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid
SMILESC[C@@]1(CO)C[C@]2(C)CC=C[C@]23[C@H](C(=O)O)CC[C@@H]13
InChIInChI=1S/C15H22O3/c1-13(9-16)8-14(2)6-3-7-15(14)10(12(17)18)4-5-11(13)15/h3,7,10-11,16H,4-6,8-9H2,1-2H3,(H,17,18)/t10-,11-,13-,14-,15+/m0/s1
InChIKeyIMZVTBUONKOJNP-IXDBCEGASA-N
MW250.34 g/mol
LogP2.45
Rot. Bonds2

About (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid

(1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid (PubChem CID 44559172) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid
PubChem CID44559172
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid
SMILESC[C@@]1(CO)C[C@]2(C)CC=C[C@]23[C@H](C(=O)O)CC[C@@H]13
InChIInChI=1S/C15H22O3/c1-13(9-16)8-14(2)6-3-7-15(14)10(12(17)18)4-5-11(13)15/h3,7,10-11,16H,4-6,8-9H2,1-2H3,(H,17,18)/t10-,11-,13-,14-,15+/m0/s1
InChIKeyIMZVTBUONKOJNP-IXDBCEGASA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid (CID 44559172) is (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid is C[C@@]1(CO)C[C@]2(C)CC=C[C@]23[C@H](C(=O)O)CC[C@@H]13.
What is the InChIKey of (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid?
The InChIKey is IMZVTBUONKOJNP-IXDBCEGASA-N. The full InChI is InChI=1S/C15H22O3/c1-13(9-16)8-14(2)6-3-7-15(14)10(12(17)18)4-5-11(13)15/h3,7,10-11,16H,4-6,8-9H2,1-2H3,(H,17,18)/t10-,11-,13-,14-,15+/m0/s1.
What are the key properties of (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid?
(1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,8S)-6-(hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid is sourced from PubChem (CID 44559172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).