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

C15H22O4 — CID 124866966

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

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

(1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid (PubChem CID 124866966) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
PubChem CID124866966
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
SMILESC[C@@H]1C(=O)C[C@@H]2[C@H]3CC[C@@H](C(=O)O)[C@@]12C[C@@]3(C)CO
InChIInChI=1S/C15H22O4/c1-8-12(17)5-11-9-3-4-10(13(18)19)15(8,11)6-14(9,2)7-16/h8-11,16H,3-7H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14+,15-/m1/s1
InChIKeyQIYQVTNAEPQSBX-ABYUPDDJSA-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

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

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Related Compounds

(1R,2R,5S,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 38358866
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
(1S,2R,5R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid
CID 102248357
(1R)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 143623982
2-[(1S,3R)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
CID 90658047
2-[(1S,3S)-2,2,3-trimethyl-4-oxocyclopentyl]acetic acid
CID 90659158
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
(2-bromo-1-methylcyclopropyl)methanol
CID 12502936
2,2,3-trimethyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 102628037
cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 45084905
(3S)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 96735625

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The IUPAC name of (1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid (CID 124866966) is (1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid.
What is the SMILES notation for (1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The canonical SMILES for (1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid is C[C@@H]1C(=O)C[C@@H]2[C@H]3CC[C@@H](C(=O)O)[C@@]12C[C@@]3(C)CO.
What is the InChIKey of (1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
The InChIKey is QIYQVTNAEPQSBX-ABYUPDDJSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-12(17)5-11-9-3-4-10(13(18)19)15(8,11)6-14(9,2)7-16/h8-11,16H,3-7H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14+,15-/m1/s1.
What are the key properties of (1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid?
(1R,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-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,2S,5R,6R,9R,11R)-11-(hydroxymethyl)-2,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid is sourced from PubChem (CID 124866966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).