(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid

C9H14O6 — CID 10856936

IUPAC(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C9H14O6/c1-15-9(14)5-3-7(11)6(10)2-4(5)8(12)13/h4-7,10-11H,2-3H2,1H3,(H,12,13)/t4-,5-,6-,7+/m0/s1
InChIKeyMLCKLUOBQKJIKK-ZTYPAOSTSA-N
MW218.20 g/mol
LogP-1.01
Rot. Bonds2

About (1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid

(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 10856936) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID10856936
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C9H14O6/c1-15-9(14)5-3-7(11)6(10)2-4(5)8(12)13/h4-7,10-11H,2-3H2,1H3,(H,12,13)/t4-,5-,6-,7+/m0/s1
InChIKeyMLCKLUOBQKJIKK-ZTYPAOSTSA-N
XLogP-1.01
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
3-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 23208873
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229
2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
CID 91416829
methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266
4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
CID 23443945
4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid
CID 71027320
methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate
CID 130126120

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid (CID 10856936) is (1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid is COC(=O)[C@H]1C[C@@H](O)[C@@H](O)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is MLCKLUOBQKJIKK-ZTYPAOSTSA-N. The full InChI is InChI=1S/C9H14O6/c1-15-9(14)5-3-7(11)6(10)2-4(5)8(12)13/h4-7,10-11H,2-3H2,1H3,(H,12,13)/t4-,5-,6-,7+/m0/s1.
What are the key properties of (1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid?
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 218.20 g/mol, XLogP of -1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 10856936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).