(1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid

C15H22O3 — CID 44566936

IUPAC(1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
SMILESCC1C(=O)C[C@H]2[C@@H]3CC[C@H](C(=O)O)[C@]12CC3(C)C
InChIInChI=1S/C15H22O3/c1-8-12(16)6-11-9-4-5-10(13(17)18)15(8,11)7-14(9,2)3/h8-11H,4-7H2,1-3H3,(H,17,18)/t8?,9-,10+,11-,15-/m0/s1
InChIKeyUFLSHMKXGZOAQP-SONHXBKGSA-N
MW250.34 g/mol
LogP2.74
Rot. Bonds1

About (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid

(1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid (PubChem CID 44566936) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
PubChem CID44566936
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
SMILESCC1C(=O)C[C@H]2[C@@H]3CC[C@H](C(=O)O)[C@]12CC3(C)C
InChIInChI=1S/C15H22O3/c1-8-12(16)6-11-9-4-5-10(13(17)18)15(8,11)7-14(9,2)3/h8-11H,4-7H2,1-3H3,(H,17,18)/t8?,9-,10+,11-,15-/m0/s1
InChIKeyUFLSHMKXGZOAQP-SONHXBKGSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The IUPAC name of (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid (CID 44566936) is (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid.
What is the SMILES notation for (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The canonical SMILES for (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid is CC1C(=O)C[C@H]2[C@@H]3CC[C@H](C(=O)O)[C@]12CC3(C)C.
What is the InChIKey of (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The InChIKey is UFLSHMKXGZOAQP-SONHXBKGSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-12(16)6-11-9-4-5-10(13(17)18)15(8,11)7-14(9,2)3/h8-11H,4-7H2,1-3H3,(H,17,18)/t8?,9-,10+,11-,15-/m0/s1.
What are the key properties of (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
(1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,9S)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid is sourced from PubChem (CID 44566936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).