(3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid

C15H24O3 — CID 163104310

IUPAC(3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C(=O)O)[C@H]2CC(C)(C)C[C@@H]2C1=O
InChIInChI=1S/C15H24O3/c1-9-5-4-6-10(14(17)18)11-7-15(2,3)8-12(11)13(9)16/h9-12H,4-8H2,1-3H3,(H,17,18)/t9-,10+,11-,12+/m1/s1
InChIKeyHOHCDSFOXYGYNB-KXNHARMFSA-N
MW252.35 g/mol
LogP3.13
Rot. Bonds1

About (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid

(3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid (PubChem CID 163104310) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid.

Molecular Properties

Compound Name(3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid
PubChem CID163104310
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C(=O)O)[C@H]2CC(C)(C)C[C@@H]2C1=O
InChIInChI=1S/C15H24O3/c1-9-5-4-6-10(14(17)18)11-7-15(2,3)8-12(11)13(9)16/h9-12H,4-8H2,1-3H3,(H,17,18)/t9-,10+,11-,12+/m1/s1
InChIKeyHOHCDSFOXYGYNB-KXNHARMFSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid?
The IUPAC name of (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid (CID 163104310) is (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid.
What is the SMILES notation for (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid?
The canonical SMILES for (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid is C[C@@H]1CCC[C@H](C(=O)O)[C@H]2CC(C)(C)C[C@@H]2C1=O.
What is the InChIKey of (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid?
The InChIKey is HOHCDSFOXYGYNB-KXNHARMFSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-5-4-6-10(14(17)18)11-7-15(2,3)8-12(11)13(9)16/h9-12H,4-8H2,1-3H3,(H,17,18)/t9-,10+,11-,12+/m1/s1.
What are the key properties of (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid?
(3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,9S,9aS)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylic acid is sourced from PubChem (CID 163104310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).