(1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid

C9H16O4 — CID 118663332

IUPAC(1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](O)CC[C@]1(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-9(8(11)12)4-3-6(10)5-7(9)13-2/h6-7,10H,3-5H2,1-2H3,(H,11,12)/t6-,7-,9+/m1/s1
InChIKeyXDTKHZPZBFHEGD-BHNWBGBOSA-N
MW188.22 g/mol
LogP0.64
Rot. Bonds2

About (1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid

(1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118663332) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid
PubChem CID118663332
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](O)CC[C@]1(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-9(8(11)12)4-3-6(10)5-7(9)13-2/h6-7,10H,3-5H2,1-2H3,(H,11,12)/t6-,7-,9+/m1/s1
InChIKeyXDTKHZPZBFHEGD-BHNWBGBOSA-N
XLogP0.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid (CID 118663332) is (1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid is CO[C@@H]1C[C@H](O)CC[C@]1(C)C(=O)O.
What is the InChIKey of (1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is XDTKHZPZBFHEGD-BHNWBGBOSA-N. The full InChI is InChI=1S/C9H16O4/c1-9(8(11)12)4-3-6(10)5-7(9)13-2/h6-7,10H,3-5H2,1-2H3,(H,11,12)/t6-,7-,9+/m1/s1.
What are the key properties of (1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid?
(1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118663332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).