(1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid

C15H22O3 — CID 124871105

IUPAC(1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILESC[C@@H]1CC[C@@H]2C(C(=O)O)=C[C@@H]3[C@H](O)C(C)(C)C[C@]123
InChIInChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10-,11-,12+,15+/m1/s1
InChIKeyWBLTVUMJMJIOGQ-LXRNVZLWSA-N
MW250.34 g/mol
LogP2.45
Rot. Bonds1

About (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid

(1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid (PubChem CID 124871105) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
PubChem CID124871105
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILESC[C@@H]1CC[C@@H]2C(C(=O)O)=C[C@@H]3[C@H](O)C(C)(C)C[C@]123
InChIInChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10-,11-,12+,15+/m1/s1
InChIKeyWBLTVUMJMJIOGQ-LXRNVZLWSA-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

Analyze (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid with MolForge

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Related Compounds

(1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid
CID 163045819
3,4,5-trihydroxy-6-[(2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl]oxyoxane-2-carboxylic acid
CID 162937955
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid
CID 162937957
6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid
CID 139584837
trans-(1R,2R)-3,3,5,5-tetramethylcyclopentane-1,2-diol
CID 71370676
2-hydroxybenzoic acid;3,3,4-trimethylcyclohexan-1-ol
CID 175178383
(1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid
CID 102248357
(1S,2R,5R,8R)-2,6,10,10-tetramethyltricyclo[6.3.0.01,5]undec-6-ene
CID 12772484
(2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
CID 56928137
(1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid
CID 90658352
(1R,3S,5R,6S,8R,11R)-3,11-dimethyltricyclo[6.3.0.01,5]undecane-3,6-dicarboxylic acid
CID 156580473
(1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid
CID 95790319

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
The IUPAC name of (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid (CID 124871105) is (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
The canonical SMILES for (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid is C[C@@H]1CC[C@@H]2C(C(=O)O)=C[C@@H]3[C@H](O)C(C)(C)C[C@]123.
What is the InChIKey of (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
The InChIKey is WBLTVUMJMJIOGQ-LXRNVZLWSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10-,11-,12+,15+/m1/s1.
What are the key properties of (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
(1S,2R,5S,8S,9S)-9-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 (1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid is sourced from PubChem (CID 124871105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).