(1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid

C15H20O3 — CID 162993364

IUPAC(1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid
SMILESC[C@@H]1CC[C@@]23CCC(=O)[C@@]12C(C(=O)O)=CC3(C)C
InChIInChI=1S/C15H20O3/c1-9-4-6-14-7-5-11(16)15(9,14)10(12(17)18)8-13(14,2)3/h8-9H,4-7H2,1-3H3,(H,17,18)/t9-,14+,15+/m1/s1
InChIKeyDZZUDKWCIAKSGQ-NKZPBKNFSA-N
MW248.32 g/mol
LogP2.80
Rot. Bonds1

About (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid

(1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid (PubChem CID 162993364) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid
PubChem CID162993364
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid
SMILESC[C@@H]1CC[C@@]23CCC(=O)[C@@]12C(C(=O)O)=CC3(C)C
InChIInChI=1S/C15H20O3/c1-9-4-6-14-7-5-11(16)15(9,14)10(12(17)18)8-13(14,2)3/h8-9H,4-7H2,1-3H3,(H,17,18)/t9-,14+,15+/m1/s1
InChIKeyDZZUDKWCIAKSGQ-NKZPBKNFSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid with MolForge

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Related Compounds

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CID 45359512
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CID 46937034
Subergorgic Acid
CID 11054000
Lfksrwrszvclfj-cpwyhzlmsa-
CID 13917014
1-Deoxy-11-oxopentalenate
CID 38356048
Ncgc00385483-01_C15H22O3_
CID 128963627
(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
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CID 145721175
(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-methylidene-4-oxoheptanoic acid
CID 145959125
Tremutin H
CID 156011538
Chlorostereone
CID 46217882

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid?
The IUPAC name of (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid (CID 162993364) is (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid.
What is the SMILES notation for (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid?
The canonical SMILES for (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid is C[C@@H]1CC[C@@]23CCC(=O)[C@@]12C(C(=O)O)=CC3(C)C.
What is the InChIKey of (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid?
The InChIKey is DZZUDKWCIAKSGQ-NKZPBKNFSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-4-6-14-7-5-11(16)15(9,14)10(12(17)18)8-13(14,2)3/h8-9H,4-7H2,1-3H3,(H,17,18)/t9-,14+,15+/m1/s1.
What are the key properties of (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid?
(1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R)-4,4,8-trimethyl-9-oxotricyclo[3.3.3.01,5]undec-2-ene-2-carboxylic acid is sourced from PubChem (CID 162993364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).