(1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid

C12H20O6 — CID 66784802

IUPAC(1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid
SMILESCO[C@H]1C[C@@](C)(C(=O)O)[C@@](C)(C(=O)O)C[C@H]1OC
InChIInChI=1S/C12H20O6/c1-11(9(13)14)5-7(17-3)8(18-4)6-12(11,2)10(15)16/h7-8H,5-6H2,1-4H3,(H,13,14)(H,15,16)/t7-,8+,11-,12+
InChIKeyIEFLZYMAACAHHJ-ZTCHHREXSA-N
MW260.29 g/mol
LogP0.99
Rot. Bonds4

About (1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid

(1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid (PubChem CID 66784802) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid
PubChem CID66784802
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid
SMILESCO[C@H]1C[C@@](C)(C(=O)O)[C@@](C)(C(=O)O)C[C@H]1OC
InChIInChI=1S/C12H20O6/c1-11(9(13)14)5-7(17-3)8(18-4)6-12(11,2)10(15)16/h7-8H,5-6H2,1-4H3,(H,13,14)(H,15,16)/t7-,8+,11-,12+
InChIKeyIEFLZYMAACAHHJ-ZTCHHREXSA-N
XLogP0.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid (CID 66784802) is (1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid is CO[C@H]1C[C@@](C)(C(=O)O)[C@@](C)(C(=O)O)C[C@H]1OC.
What is the InChIKey of (1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is IEFLZYMAACAHHJ-ZTCHHREXSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(9(13)14)5-7(17-3)8(18-4)6-12(11,2)10(15)16/h7-8H,5-6H2,1-4H3,(H,13,14)(H,15,16)/t7-,8+,11-,12+.
What are the key properties of (1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid?
(1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-4,5-dimethoxy-1,2-dimethylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 66784802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).