(1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C7H10O4 — CID 122131066

IUPAC(1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2C[C@@H](O)[C@H]1O2
InChIInChI=1S/C7H10O4/c8-5-2-3-1-4(7(9)10)6(5)11-3/h3-6,8H,1-2H2,(H,9,10)/t3-,4-,5-,6+/m1/s1
InChIKeyKUAZFQANFPDGSF-KAZBKCHUSA-N
MW158.15 g/mol
LogP-0.39
Rot. Bonds1

About (1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122131066) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122131066
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2C[C@@H](O)[C@H]1O2
InChIInChI=1S/C7H10O4/c8-5-2-3-1-4(7(9)10)6(5)11-3/h3-6,8H,1-2H2,(H,9,10)/t3-,4-,5-,6+/m1/s1
InChIKeyKUAZFQANFPDGSF-KAZBKCHUSA-N
XLogP-0.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
2,3-dihydroxycyclobutane-1-carboxylic acid
CID 174933453
(1R,4S)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68570977
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
2,3-difluoro-4-hydroxycyclohexane-1-carboxylic acid
CID 174740400
(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid
CID 78427034
(1S,2R,3R)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 45084677
4-hydroxy-3-oxatricyclo[3.3.0.02,8]octane-6-carboxylic acid
CID 130305872
6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130002696
cis-(2R,3S)-2,3,4-trihydroxycyclohexane-1-carboxylic acid
CID 89269522
4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid
CID 71027320

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122131066) is (1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2C[C@@H](O)[C@H]1O2.
What is the InChIKey of (1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KUAZFQANFPDGSF-KAZBKCHUSA-N. The full InChI is InChI=1S/C7H10O4/c8-5-2-3-1-4(7(9)10)6(5)11-3/h3-6,8H,1-2H2,(H,9,10)/t3-,4-,5-,6+/m1/s1.
What are the key properties of (1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 158.15 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6R)-6-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122131066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).