(1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid

C15H22O3 — CID 11973251

IUPAC(1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
SMILESC[C@@H]1C(C(=O)O)=C[C@@]2(C)CC[C@@H]3[C@@H](C)C[C@H](O)[C@@]132
InChIInChI=1S/C15H22O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11-12,16H,4-6H2,1-3H3,(H,17,18)/t8-,9+,11+,12-,14+,15+/m0/s1
InChIKeyGRJIJCAVEARKHZ-PTHUINEESA-N
MW250.34 g/mol
LogP2.45
Rot. Bonds1

About (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid

(1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid (PubChem CID 11973251) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
PubChem CID11973251
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
SMILESC[C@@H]1C(C(=O)O)=C[C@@]2(C)CC[C@@H]3[C@@H](C)C[C@H](O)[C@@]132
InChIInChI=1S/C15H22O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11-12,16H,4-6H2,1-3H3,(H,17,18)/t8-,9+,11+,12-,14+,15+/m0/s1
InChIKeyGRJIJCAVEARKHZ-PTHUINEESA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The IUPAC name of (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid (CID 11973251) is (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid.
What is the SMILES notation for (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The canonical SMILES for (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid is C[C@@H]1C(C(=O)O)=C[C@@]2(C)CC[C@@H]3[C@@H](C)C[C@H](O)[C@@]132.
What is the InChIKey of (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The InChIKey is GRJIJCAVEARKHZ-PTHUINEESA-N. The full InChI is InChI=1S/C15H22O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11-12,16H,4-6H2,1-3H3,(H,17,18)/t8-,9+,11+,12-,14+,15+/m0/s1.
What are the key properties of (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
(1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8R,9S,11S)-11-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid is sourced from PubChem (CID 11973251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).