(1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid

C15H24O3 — CID 163047269

IUPAC(1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid
SMILESC[C@H]1[C@H]2C[C@@]3(C[C@@H]1O)[C@@H](CC[C@@H]3C)[C@@]2(C)C(=O)O
InChIInChI=1S/C15H24O3/c1-8-4-5-12-14(3,13(17)18)10-6-15(8,12)7-11(16)9(10)2/h8-12,16H,4-7H2,1-3H3,(H,17,18)/t8-,9-,10+,11-,12-,14-,15-/m0/s1
InChIKeyOMLUGBLYLSZBOX-CPWXWZPBSA-N
MW252.35 g/mol
LogP2.53
Rot. Bonds1

About (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid

(1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid (PubChem CID 163047269) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid
PubChem CID163047269
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid
SMILESC[C@H]1[C@H]2C[C@@]3(C[C@@H]1O)[C@@H](CC[C@@H]3C)[C@@]2(C)C(=O)O
InChIInChI=1S/C15H24O3/c1-8-4-5-12-14(3,13(17)18)10-6-15(8,12)7-11(16)9(10)2/h8-12,16H,4-7H2,1-3H3,(H,17,18)/t8-,9-,10+,11-,12-,14-,15-/m0/s1
InChIKeyOMLUGBLYLSZBOX-CPWXWZPBSA-N
XLogP2.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid?
The IUPAC name of (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid (CID 163047269) is (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid.
What is the SMILES notation for (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid?
The canonical SMILES for (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid is C[C@H]1[C@H]2C[C@@]3(C[C@@H]1O)[C@@H](CC[C@@H]3C)[C@@]2(C)C(=O)O.
What is the InChIKey of (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid?
The InChIKey is OMLUGBLYLSZBOX-CPWXWZPBSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-4-5-12-14(3,13(17)18)10-6-15(8,12)7-11(16)9(10)2/h8-12,16H,4-7H2,1-3H3,(H,17,18)/t8-,9-,10+,11-,12-,14-,15-/m0/s1.
What are the key properties of (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid?
(1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7R,8S,9S)-9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid is sourced from PubChem (CID 163047269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).