(1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one

C6H8O4 — CID 131207387

IUPAC(1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@@H]2O[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C6H8O4/c7-2-1-3-4(8)5(9)6(2)10-3/h3-6,8-9H,1H2/t3-,4-,5-,6+/m0/s1
InChIKeyMFMUEURSRSNFCA-OMMKOOBNSA-N
MW144.13 g/mol
LogP-1.55
Rot. Bonds

About (1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one

(1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 131207387) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID131207387
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@@H]2O[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C6H8O4/c7-2-1-3-4(8)5(9)6(2)10-3/h3-6,8-9H,1H2/t3-,4-,5-,6+/m0/s1
InChIKeyMFMUEURSRSNFCA-OMMKOOBNSA-N
XLogP-1.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4S,5R,6S)-5-amino-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-one
CID 55288565
5-oxo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 141243994
(1R,5R,6S,7S,8R,12R,13S,14S)-6,7,13,14-tetrahydroxy-15,16-dioxa-3,10-diazatricyclo[10.2.1.15,8]hexadecane-2,9-dione
CID 11001653
(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134963442
(1R,6S,7R,8S,9R,14S,15R,16S,17R,22S,23R,24S,25R,30S,31R,32S)-7,8,15,16,23,24,31,32-octahydroxy-33,34,35,36-tetraoxa-3,11,19,27-tetrazapentacyclo[28.2.1.16,9.114,17.122,25]hexatriacontane-4,12,20,28-tetrone
CID 11735115
[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10947292
(1S,5R,7R,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 124581711
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyoxolan-3-one
CID 101124639
(1R,2R,7S,8R)-11-oxatricyclo[6.2.1.02,7]undec-5-ene-4,10-dione
CID 130992301
[(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate
CID 134922570
(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
CID 14331785
(5R,6R)-6-chloro-5-phenylselanyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 134853731

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one (CID 131207387) is (1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one is O=C1C[C@@H]2O[C@H]1[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is MFMUEURSRSNFCA-OMMKOOBNSA-N. The full InChI is InChI=1S/C6H8O4/c7-2-1-3-4(8)5(9)6(2)10-3/h3-6,8-9H,1H2/t3-,4-,5-,6+/m0/s1.
What are the key properties of (1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one?
(1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 144.13 g/mol, XLogP of -1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 131207387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).