(1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid

C15H22O3 — CID 162990648

IUPAC(1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid
SMILESCC1=CC[C@@]2(C)C[C@@H]1[C@]1(C(=O)O)CC[C@@H](O)[C@]21C
InChIInChI=1S/C15H22O3/c1-9-4-6-13(2)8-10(9)15(12(17)18)7-5-11(16)14(13,15)3/h4,10-11,16H,5-8H2,1-3H3,(H,17,18)/t10-,11+,13-,14+,15-/m0/s1
InChIKeyUWZMKQPUYRHXRE-RDCQKDKRSA-N
MW250.34 g/mol
LogP2.59
Rot. Bonds1

About (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid

(1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid (PubChem CID 162990648) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid
PubChem CID162990648
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid
SMILESCC1=CC[C@@]2(C)C[C@@H]1[C@]1(C(=O)O)CC[C@@H](O)[C@]21C
InChIInChI=1S/C15H22O3/c1-9-4-6-13(2)8-10(9)15(12(17)18)7-5-11(16)14(13,15)3/h4,10-11,16H,5-8H2,1-3H3,(H,17,18)/t10-,11+,13-,14+,15-/m0/s1
InChIKeyUWZMKQPUYRHXRE-RDCQKDKRSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Colletoic acid
CID 24854349
2Beta-Hydroxysubergorgic Acid
CID 11973251
(1S,4S,5S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 137647393
1-Deoxy-11beta-hydroxypentalenate
CID 70679015
(1S,4S,5S,10R)-10-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155556588
(1S,4R,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155515115
(1R,4R,5R,9R)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155548826
5-Hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid
CID 14059050
1-Deoxy-11beta-hydroxypentalenic acid
CID 70679016
Shellolic acid
CID 20055026
Ziomqrrfpwlxdn-uhfffaoysa-
CID 11961279
(1R,2R,5S,6S,7S)-5-hydroxy-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
CID 168339149

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid (CID 162990648) is (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid is CC1=CC[C@@]2(C)C[C@@H]1[C@]1(C(=O)O)CC[C@@H](O)[C@]21C.
What is the InChIKey of (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid?
The InChIKey is UWZMKQPUYRHXRE-RDCQKDKRSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-4-6-13(2)8-10(9)15(12(17)18)7-5-11(16)14(13,15)3/h4,10-11,16H,5-8H2,1-3H3,(H,17,18)/t10-,11+,13-,14+,15-/m0/s1.
What are the key properties of (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid?
(1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid is sourced from PubChem (CID 162990648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).