(1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid

C15H22O2 — CID 100936084

IUPAC(1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid
SMILESCC1(C)CCC[C@H]2C[C@H]3C[C@]21CC=C3C(=O)O
InChIInChI=1S/C15H22O2/c1-14(2)6-3-4-11-8-10-9-15(11,14)7-5-12(10)13(16)17/h5,10-11H,3-4,6-9H2,1-2H3,(H,16,17)/t10-,11-,15+/m0/s1
InChIKeyMQVGALKWIAYYHR-ZIBATOQPSA-N
MW234.34 g/mol
LogP3.62
Rot. Bonds1

About (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid

(1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid (PubChem CID 100936084) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid
PubChem CID100936084
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid
SMILESCC1(C)CCC[C@H]2C[C@H]3C[C@]21CC=C3C(=O)O
InChIInChI=1S/C15H22O2/c1-14(2)6-3-4-11-8-10-9-15(11,14)7-5-12(10)13(16)17/h5,10-11H,3-4,6-9H2,1-2H3,(H,16,17)/t10-,11-,15+/m0/s1
InChIKeyMQVGALKWIAYYHR-ZIBATOQPSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid with MolForge

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Related Compounds

Hinokiic acid
CID 12310495
(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-alpha-methylene-2-naphthaleneacetic acid
CID 168796
Kadsuracoccinic Acid A
CID 24850148
NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-
CID 23786282
(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
CID 101921655
Kadsuric acid
CID 5384417
Mulin-11,13-dien-20-oic acid
CID 10614343
(1R,7S,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylic acid
CID 14036826
(10R,13S,17S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 44384235
(8R,9S,10R,13S,14S)-13-methyl-17-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 66574384
(E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 23815406
4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid
CID 51136570

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid?
The IUPAC name of (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid (CID 100936084) is (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid.
What is the SMILES notation for (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid?
The canonical SMILES for (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid is CC1(C)CCC[C@H]2C[C@H]3C[C@]21CC=C3C(=O)O.
What is the InChIKey of (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid?
The InChIKey is MQVGALKWIAYYHR-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)6-3-4-11-8-10-9-15(11,14)7-5-12(10)13(16)17/h5,10-11H,3-4,6-9H2,1-2H3,(H,16,17)/t10-,11-,15+/m0/s1.
What are the key properties of (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid?
(1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8S)-2,2-dimethyltricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid is sourced from PubChem (CID 100936084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).