(1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid

C15H22O3 — CID 38358866

IUPAC(1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
SMILESC[C@H]1C(=O)C[C@H]2[C@H]3CC[C@@H](C(=O)O)[C@@]12CC3(C)C
InChIInChI=1S/C15H22O3/c1-8-12(16)6-11-9-4-5-10(13(17)18)15(8,11)7-14(9,2)3/h8-11H,4-7H2,1-3H3,(H,17,18)/t8-,9+,10-,11-,15+/m0/s1
InChIKeyUFLSHMKXGZOAQP-XVRCYRPSSA-N
MW250.34 g/mol
LogP2.74
Rot. Bonds1

About (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid

(1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid (PubChem CID 38358866) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
PubChem CID38358866
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
SMILESC[C@H]1C(=O)C[C@H]2[C@H]3CC[C@@H](C(=O)O)[C@@]12CC3(C)C
InChIInChI=1S/C15H22O3/c1-8-12(16)6-11-9-4-5-10(13(17)18)15(8,11)7-14(9,2)3/h8-11H,4-7H2,1-3H3,(H,17,18)/t8-,9+,10-,11-,15+/m0/s1
InChIKeyUFLSHMKXGZOAQP-XVRCYRPSSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid with MolForge

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Related Compounds

(1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 124866966
(1S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione
CID 118701363
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
(1R)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 143623982
methyl (1R,5S,6S,9S)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate
CID 23247890
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 118343603
2,2,3-trimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 102628037
2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
CID 90659158
2-[(1S,3R)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
CID 90658047
benzene;2,2-dimethylcyclopropane-1-carboxylic acid
CID 144977859

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The IUPAC name of (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid (CID 38358866) is (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The canonical SMILES for (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid is C[C@H]1C(=O)C[C@H]2[C@H]3CC[C@@H](C(=O)O)[C@@]12CC3(C)C.
What is the InChIKey of (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The InChIKey is UFLSHMKXGZOAQP-XVRCYRPSSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-12(16)6-11-9-4-5-10(13(17)18)15(8,11)7-14(9,2)3/h8-11H,4-7H2,1-3H3,(H,17,18)/t8-,9+,10-,11-,15+/m0/s1.
What are the key properties of (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
(1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid is sourced from PubChem (CID 38358866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).