(1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid

C8H12O6 — CID 78350429

IUPAC(1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid
SMILESC[C@H]1C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(=O)O
InChIInChI=1S/C8H12O6/c1-3-5(10)6(11)4(9)2-8(3,14)7(12)13/h3-4,6,9,11,14H,2H2,1H3,(H,12,13)/t3-,4+,6-,8+/m0/s1
InChIKeyYHBCRPWBCJOXAZ-MIZGGHSWSA-N
MW204.18 g/mol
LogP-1.87
Rot. Bonds1

About (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid

(1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid (PubChem CID 78350429) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid
PubChem CID78350429
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid
SMILESC[C@H]1C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(=O)O
InChIInChI=1S/C8H12O6/c1-3-5(10)6(11)4(9)2-8(3,14)7(12)13/h3-4,6,9,11,14H,2H2,1H3,(H,12,13)/t3-,4+,6-,8+/m0/s1
InChIKeyYHBCRPWBCJOXAZ-MIZGGHSWSA-N
XLogP-1.87
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid (CID 78350429) is (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid is C[C@H]1C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(=O)O.
What is the InChIKey of (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid?
The InChIKey is YHBCRPWBCJOXAZ-MIZGGHSWSA-N. The full InChI is InChI=1S/C8H12O6/c1-3-5(10)6(11)4(9)2-8(3,14)7(12)13/h3-4,6,9,11,14H,2H2,1H3,(H,12,13)/t3-,4+,6-,8+/m0/s1.
What are the key properties of (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid?
(1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid has a molecular weight of 204.18 g/mol, XLogP of -1.87, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 78350429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).