(1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C11H18O3 — CID 6543878

IUPAC(1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O
InChIInChI=1S/C11H18O3/c1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h6-8,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+,8+,11+/m1/s1
InChIKeyGQGMGCVFWBFOAZ-GLLZPBPUSA-N
MW198.26 g/mol
LogP1.50
Rot. Bonds1

About (1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 6543878) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID6543878
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O
InChIInChI=1S/C11H18O3/c1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h6-8,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+,8+,11+/m1/s1
InChIKeyGQGMGCVFWBFOAZ-GLLZPBPUSA-N
XLogP1.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 6543878) is (1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O.
What is the InChIKey of (1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GQGMGCVFWBFOAZ-GLLZPBPUSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h6-8,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+,8+,11+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 6543878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).