(1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid

C15H22O3 — CID 70679016

IUPAC(1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILESC[C@@H]1[C@H](O)C[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312
InChIInChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,12-,15-/m1/s1
InChIKeyIZHNAGBQRXWHMT-QLLAZOAUSA-N
MW250.34 g/mol
LogP2.45
Rot. Bonds1

About (1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid

(1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid (PubChem CID 70679016) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
PubChem CID70679016
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILESC[C@@H]1[C@H](O)C[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312
InChIInChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,12-,15-/m1/s1
InChIKeyIZHNAGBQRXWHMT-QLLAZOAUSA-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,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
The IUPAC name of (1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid (CID 70679016) is (1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
The canonical SMILES for (1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid is C[C@@H]1[C@H](O)C[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312.
What is the InChIKey of (1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
The InChIKey is IZHNAGBQRXWHMT-QLLAZOAUSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,12-,15-/m1/s1.
What are the key properties of (1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
(1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-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,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid is sourced from PubChem (CID 70679016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).