(1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid

C15H20O4 — CID 163045819

IUPAC(1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid
SMILESC[C@H]1CC[C@H]2C=C(C(=O)O)[C@H]3C[C@](C)(C(=O)O)C[C@]231
InChIInChI=1S/C15H20O4/c1-8-3-4-9-5-10(12(16)17)11-6-14(2,13(18)19)7-15(8,9)11/h5,8-9,11H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)/t8-,9-,11+,14-,15-/m0/s1
InChIKeyHUJFKZCVAUJOMH-IKUVVZAISA-N
MW264.32 g/mol
LogP2.54
Rot. Bonds2

About (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid

(1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid (PubChem CID 163045819) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid
PubChem CID163045819
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid
SMILESC[C@H]1CC[C@H]2C=C(C(=O)O)[C@H]3C[C@](C)(C(=O)O)C[C@]231
InChIInChI=1S/C15H20O4/c1-8-3-4-9-5-10(12(16)17)11-6-14(2,13(18)19)7-15(8,9)11/h5,8-9,11H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)/t8-,9-,11+,14-,15-/m0/s1
InChIKeyHUJFKZCVAUJOMH-IKUVVZAISA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(hydroxymethyl)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid
CID 139584837
(1S,2R,5S,8S,9S)-9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
CID 124871105
(1R,3S,5R,6S,8R,11R)-3,11-dimethyltricyclo[6.3.0.01,5]undecane-3,6-dicarboxylic acid
CID 156580473
6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3,6-dicarboxylic acid
CID 163109790
(1S,2R,5R,8R)-2,6,10,10-tetramethyltricyclo[6.3.0.01,5]undec-6-ene
CID 12772484
(1R,3S,4S)-3-amino-1,4-dimethylcyclopentane-1,3-dicarboxylic acid
CID 99995862
3,4,5-trihydroxy-6-[(2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl]oxyoxane-2-carboxylic acid
CID 162937955
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbonyl)oxyoxane-2-carboxylic acid
CID 162937957
trans-(1S,3R)-1,3,4,4-tetramethylcyclohexane-1-carboxylic acid
CID 826083
(1R,2R,5R,8S)-2-hydroxy-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
CID 38355546
(2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
CID 56928137
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid?
The IUPAC name of (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid (CID 163045819) is (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid.
What is the SMILES notation for (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid?
The canonical SMILES for (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid is C[C@H]1CC[C@H]2C=C(C(=O)O)[C@H]3C[C@](C)(C(=O)O)C[C@]231.
What is the InChIKey of (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid?
The InChIKey is HUJFKZCVAUJOMH-IKUVVZAISA-N. The full InChI is InChI=1S/C15H20O4/c1-8-3-4-9-5-10(12(16)17)11-6-14(2,13(18)19)7-15(8,9)11/h5,8-9,11H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)/t8-,9-,11+,14-,15-/m0/s1.
What are the key properties of (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid?
(1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,8S,11S)-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid is sourced from PubChem (CID 163045819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).