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

C15H22O3 — CID 154812549

IUPAC(1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
SMILESCC1=C(C(=O)O)C[C@]2(C)CC[C@H]3[C@@](C)(O)CC[C@]132
InChIInChI=1S/C15H22O3/c1-9-10(12(16)17)8-13(2)5-4-11-14(3,18)6-7-15(9,11)13/h11,18H,4-8H2,1-3H3,(H,16,17)/t11-,13-,14-,15-/m0/s1
InChIKeyODEUPBSFCFNAST-MXAVVETBSA-N
MW250.34 g/mol
LogP2.74
Rot. Bonds1

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

(1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid (PubChem CID 154812549) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
PubChem CID154812549
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
SMILESCC1=C(C(=O)O)C[C@]2(C)CC[C@H]3[C@@](C)(O)CC[C@]132
InChIInChI=1S/C15H22O3/c1-9-10(12(16)17)8-13(2)5-4-11-14(3,18)6-7-15(9,11)13/h11,18H,4-8H2,1-3H3,(H,16,17)/t11-,13-,14-,15-/m0/s1
InChIKeyODEUPBSFCFNAST-MXAVVETBSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The IUPAC name of (1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid (CID 154812549) is (1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid.
What is the SMILES notation for (1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The canonical SMILES for (1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid is CC1=C(C(=O)O)C[C@]2(C)CC[C@H]3[C@@](C)(O)CC[C@]132.
What is the InChIKey of (1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
The InChIKey is ODEUPBSFCFNAST-MXAVVETBSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-10(12(16)17)8-13(2)5-4-11-14(3,18)6-7-15(9,11)13/h11,18H,4-8H2,1-3H3,(H,16,17)/t11-,13-,14-,15-/m0/s1.
What are the key properties of (1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid?
(1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S)-9-hydroxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid is sourced from PubChem (CID 154812549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).