(3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid

C15H20O3 — CID 170989694

IUPAC(3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid
SMILESC[C@@H]1C(=O)C=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@@]21C
InChIInChI=1S/C15H20O3/c1-8-12(16)5-10-4-9-6-14(2,13(17)18)7-11(9)15(8,10)3/h5,8-9,11H,4,6-7H2,1-3H3,(H,17,18)/t8-,9+,11-,14+,15-/m1/s1
InChIKeyCUSIDQGYTZTOJO-PZYGVSLXSA-N
MW248.32 g/mol
LogP2.66
Rot. Bonds1

About (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid

(3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid (PubChem CID 170989694) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid
PubChem CID170989694
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid
SMILESC[C@@H]1C(=O)C=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@@]21C
InChIInChI=1S/C15H20O3/c1-8-12(16)5-10-4-9-6-14(2,13(17)18)7-11(9)15(8,10)3/h5,8-9,11H,4,6-7H2,1-3H3,(H,17,18)/t8-,9+,11-,14+,15-/m1/s1
InChIKeyCUSIDQGYTZTOJO-PZYGVSLXSA-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 (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid?
The IUPAC name of (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid (CID 170989694) is (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid.
What is the SMILES notation for (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid?
The canonical SMILES for (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid is C[C@@H]1C(=O)C=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@@]21C.
What is the InChIKey of (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid?
The InChIKey is CUSIDQGYTZTOJO-PZYGVSLXSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-12(16)5-10-4-9-6-14(2,13(17)18)7-11(9)15(8,10)3/h5,8-9,11H,4,6-7H2,1-3H3,(H,17,18)/t8-,9+,11-,14+,15-/m1/s1.
What are the key properties of (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid?
(3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-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 (3S,3aR,3bR,5S,6aS)-3,3a,5-trimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylic acid is sourced from PubChem (CID 170989694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).