(1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid

C15H20O3 — CID 11054000

IUPAC(1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
SMILESC[C@@H]1CC(=O)[C@@]23[C@@H](C)C(C(=O)O)=C[C@]2(C)CC[C@@H]13
InChIInChI=1S/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)/t8-,9+,11+,14+,15+/m1/s1
InChIKeyLFKSRWRSZVCLFJ-VDHTUSMASA-N
MW248.32 g/mol
LogP2.66
Rot. Bonds1

About (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid

(1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid (PubChem CID 11054000) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
PubChem CID11054000
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
SMILESC[C@@H]1CC(=O)[C@@]23[C@@H](C)C(C(=O)O)=C[C@]2(C)CC[C@@H]13
InChIInChI=1S/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)/t8-,9+,11+,14+,15+/m1/s1
InChIKeyLFKSRWRSZVCLFJ-VDHTUSMASA-N
XLogP2.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid with MolForge

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Related Compounds

2,10,10-Trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
CID 45359512
2Beta-Hydroxysubergorgic Acid
CID 11973251
Pentalenic acid
CID 10988713
(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
CID 46937034
(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid
CID 15450496
Lfksrwrszvclfj-cpwyhzlmsa-
CID 13917014
1-Deoxy-11-oxopentalenate
CID 38356048
(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155548236
Ncgc00385483-01_C15H22O3_
CID 128963627
Subergorgic Acid Methyl Ester
CID 9992881
(E,6R)-6-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]-2-methyl-4-oxohept-2-enoic acid
CID 13943221
Tremutin H
CID 156011538

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The IUPAC name of (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid (CID 11054000) is (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid.
What is the SMILES notation for (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The canonical SMILES for (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid is C[C@@H]1CC(=O)[C@@]23[C@@H](C)C(C(=O)O)=C[C@]2(C)CC[C@@H]13.
What is the InChIKey of (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The InChIKey is LFKSRWRSZVCLFJ-VDHTUSMASA-N. The full InChI is InChI=1S/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)/t8-,9+,11+,14+,15+/m1/s1.
What are the key properties of (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
(1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8S,9R)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid is sourced from PubChem (CID 11054000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).