5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C9H12O7 — CID 20605460

IUPAC5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCOC1C(O)C2OC1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C9H12O7/c1-15-7-4(10)5-2(8(11)12)3(9(13)14)6(7)16-5/h2-7,10H,1H3,(H,11,12)(H,13,14)
InChIKeyWVOOKBIGRRBLTF-UHFFFAOYSA-N
MW232.19 g/mol
LogP-1.46
Rot. Bonds3

About 5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 20605460) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is 5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID20605460
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Name5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCOC1C(O)C2OC1C(C(=O)O)C2C(=O)O
InChIInChI=1S/C9H12O7/c1-15-7-4(10)5-2(8(11)12)3(9(13)14)6(7)16-5/h2-7,10H,1H3,(H,11,12)(H,13,14)
InChIKeyWVOOKBIGRRBLTF-UHFFFAOYSA-N
XLogP-1.46
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid
CID 27817569
(1S,2S,3R,4S,5R,6S)-5-methoxy-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
CID 130831191
(1R,5S,6S,8S)-6,8,9-trimethoxy-3-phenyl-2,4-dioxabicyclo[3.3.1]nonan-7-ol
CID 10804871
(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
CID 122579172
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
(1R,5S,6S,8R)-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 11333170
(2S,5R)-3,5-dimethoxy-2,6-dimethyloxan-4-ol
CID 129044489
(1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98061036
(1R,2S,3S,4R,5S,6R)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98061037
(1R,2R,3R)-2-ethyl-3-methoxycyclopropane-1-carboxylic acid
CID 55303285
(1S,2S,6R,7S,8R,9R)-9-hydroxy-8-methoxy-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 129406676
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of 5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 20605460) is 5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for 5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for 5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is COC1C(O)C2OC1C(C(=O)O)C2C(=O)O.
What is the InChIKey of 5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is WVOOKBIGRRBLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7/c1-15-7-4(10)5-2(8(11)12)3(9(13)14)6(7)16-5/h2-7,10H,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 232.19 g/mol, XLogP of -1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 20605460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).