2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid

C20H32O14 — CID 91416829

IUPAC2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)C(O)C(OC)C1O.COC(=O)C1CC(C(=O)O)C(O)C(OC)C1O
InChIInChI=1S/2C10H16O7/c2*1-16-8-6(11)4(9(13)14)3-5(7(8)12)10(15)17-2/h2*4-8,11-12H,3H2,1-2H3,(H,13,14)
InChIKeyJAOYSOHJRQODBL-UHFFFAOYSA-N
MW496.46 g/mol
LogP-2.77
Rot. Bonds6

About 2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid

2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 91416829) has the molecular formula C20H32O14 and a molecular weight of 496.46 g/mol. Its IUPAC name is 2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID91416829
Molecular FormulaC20H32O14
Molecular Weight496.46 g/mol
Exact Mass496.18
IUPAC Name2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)C(O)C(OC)C1O.COC(=O)C1CC(C(=O)O)C(O)C(OC)C1O
InChIInChI=1S/2C10H16O7/c2*1-16-8-6(11)4(9(13)14)3-5(7(8)12)10(15)17-2/h2*4-8,11-12H,3H2,1-2H3,(H,13,14)
InChIKeyJAOYSOHJRQODBL-UHFFFAOYSA-N
XLogP-2.77
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.46
LogP ≤ 5-2.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
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
methyl (1S,2S,4R)-4-amino-2,3-dihydroxycyclopentane-1-carboxylate
CID 59065836
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate
CID 158133592
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
dimethyl (3aS,4S,7R,8R,8aS)-8-hydroxy-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-4,7-dicarboxylate
CID 25172138

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid (CID 91416829) is 2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid is COC(=O)C1CC(C(=O)O)C(O)C(OC)C1O.COC(=O)C1CC(C(=O)O)C(O)C(OC)C1O.
What is the InChIKey of 2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is JAOYSOHJRQODBL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16O7/c2*1-16-8-6(11)4(9(13)14)3-5(7(8)12)10(15)17-2/h2*4-8,11-12H,3H2,1-2H3,(H,13,14).
What are the key properties of 2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid?
2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 496.46 g/mol, XLogP of -2.77, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-methoxy-5-methoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 91416829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).