4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one

C6H8O5 — CID 162986433

IUPAC4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one
SMILESCC1OC2OC(=O)C1(O)C2O
InChIInChI=1S/C6H8O5/c1-2-6(9)3(7)4(10-2)11-5(6)8/h2-4,7,9H,1H3
InChIKeyRNFXPQQXRRMSMS-UHFFFAOYSA-N
MW160.12 g/mol
LogP-1.62
Rot. Bonds

About 4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one

4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one (PubChem CID 162986433) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one
PubChem CID162986433
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one
SMILESCC1OC2OC(=O)C1(O)C2O
InChIInChI=1S/C6H8O5/c1-2-6(9)3(7)4(10-2)11-5(6)8/h2-4,7,9H,1H3
InChIKeyRNFXPQQXRRMSMS-UHFFFAOYSA-N
XLogP-1.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
(3R,4R,5R)-3,4,5-trihydroxy-3-methyloxan-2-one
CID 22887091
(1R,4S,5R)-4,6,6-trimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol
CID 54571248
(3S,4S,5R)-4-hydroxy-3,5-dimethyl-4-phenyloxolan-2-one
CID 102254828
(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 11513798
(3S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 58701530
(3R,5R)-3-fluoro-4,5-dihydroxy-3-methyloxan-2-one
CID 58957406
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008
(3S,6S)-5-hydroxy-3,6-dimethyl-1,4-dioxan-2-one
CID 129171742
3-ethyl-3,4-dimethyloxetan-2-one
CID 87128552
5-ethyl-3-hydroxy-3,4-dimethyloxolan-2-one
CID 20781355
5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
CID 135159867

Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one (CID 162986433) is 4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one is CC1OC2OC(=O)C1(O)C2O.
What is the InChIKey of 4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one?
The InChIKey is RNFXPQQXRRMSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-2-6(9)3(7)4(10-2)11-5(6)8/h2-4,7,9H,1H3.
What are the key properties of 4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one?
4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one has a molecular weight of 160.12 g/mol, XLogP of -1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 162986433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).