5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one

C9H12O5 — CID 559997

IUPAC5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one
SMILESCC12OC1C(O)C1(O)CCOC(=O)C12
InChIInChI=1S/C9H12O5/c1-8-4-7(11)13-3-2-9(4,12)5(10)6(8)14-8/h4-6,10,12H,2-3H2,1H3
InChIKeyKDAZPAHQFYQUSF-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.19
Rot. Bonds

About 5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one

5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one (PubChem CID 559997) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one.

Molecular Properties

Compound Name5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one
PubChem CID559997
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one
SMILESCC12OC1C(O)C1(O)CCOC(=O)C12
InChIInChI=1S/C9H12O5/c1-8-4-7(11)13-3-2-9(4,12)5(10)6(8)14-8/h4-6,10,12H,2-3H2,1H3
InChIKeyKDAZPAHQFYQUSF-UHFFFAOYSA-N
XLogP-1.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(1-hydroxycyclopentyl)oxolan-2-one
CID 12664726
5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 22168792
(1R,5S,6R,7R)-6-(hydroxymethyl)-7-methyl-2-oxabicyclo[3.2.1]octane-5,7,8-triol
CID 23244894
(1R,5S,6R,7R,8R)-6-(hydroxymethyl)-7-methyl-2-oxabicyclo[3.2.1]octane-5,7,8-triol
CID 11030922
5-ethyl-5,6-dihydroxy-1,3-dioxepane-4,7-dione
CID 89373829
(1S,2S,6S,9R,11S,12R,14S)-11-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecane-4,10-dione
CID 163874128
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882
(1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one
CID 11229353
2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione
CID 123723200
4-hydroxy-2,2,4-trimethyloxan-3-one
CID 14977611
(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
CID 10997077
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one?
The IUPAC name of 5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one (CID 559997) is 5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one.
What is the SMILES notation for 5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one?
The canonical SMILES for 5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one is CC12OC1C(O)C1(O)CCOC(=O)C12.
What is the InChIKey of 5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one?
The InChIKey is KDAZPAHQFYQUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-8-4-7(11)13-3-2-9(4,12)5(10)6(8)14-8/h4-6,10,12H,2-3H2,1H3.
What are the key properties of 5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one?
5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one has a molecular weight of 200.19 g/mol, XLogP of -1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one is sourced from PubChem (CID 559997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).