(1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid

C15H22O4 — CID 162998331

IUPAC(1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
SMILESCC1(C)C[C@]23[C@H](CO)C(=O)C[C@@H]2[C@H]1CC[C@H]3C(=O)O
InChIInChI=1S/C15H22O4/c1-14(2)7-15-9(13(18)19)4-3-8(14)10(15)5-12(17)11(15)6-16/h8-11,16H,3-7H2,1-2H3,(H,18,19)/t8-,9+,10-,11-,15-/m1/s1
InChIKeyDFQGNWLQBKGFOD-HMACKLAMSA-N
MW266.34 g/mol
LogP1.71
Rot. Bonds2

About (1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid

(1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid (PubChem CID 162998331) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
PubChem CID162998331
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
SMILESCC1(C)C[C@]23[C@H](CO)C(=O)C[C@@H]2[C@H]1CC[C@H]3C(=O)O
InChIInChI=1S/C15H22O4/c1-14(2)7-15-9(13(18)19)4-3-8(14)10(15)5-12(17)11(15)6-16/h8-11,16H,3-7H2,1-2H3,(H,18,19)/t8-,9+,10-,11-,15-/m1/s1
InChIKeyDFQGNWLQBKGFOD-HMACKLAMSA-N
XLogP1.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The IUPAC name of (1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid (CID 162998331) is (1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid.
What is the SMILES notation for (1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The canonical SMILES for (1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid is CC1(C)C[C@]23[C@H](CO)C(=O)C[C@@H]2[C@H]1CC[C@H]3C(=O)O.
What is the InChIKey of (1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The InChIKey is DFQGNWLQBKGFOD-HMACKLAMSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2)7-15-9(13(18)19)4-3-8(14)10(15)5-12(17)11(15)6-16/h8-11,16H,3-7H2,1-2H3,(H,18,19)/t8-,9+,10-,11-,15-/m1/s1.
What are the key properties of (1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
(1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,9R)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid is sourced from PubChem (CID 162998331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).