9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione

C15H20O6 — CID 74412942

IUPAC9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
SMILESCC(=O)C1(C)COC(=O)CC23CC(=O)OC2(C)CCC13O
InChIInChI=1S/C15H20O6/c1-9(16)12(2)8-20-10(17)6-14-7-11(18)21-13(14,3)4-5-15(12,14)19/h19H,4-8H2,1-3H3
InChIKeyQTRIFUJLMWOHRH-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.75
Rot. Bonds1

About 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione

9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione (PubChem CID 74412942) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione.

Molecular Properties

Compound Name9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
PubChem CID74412942
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
SMILESCC(=O)C1(C)COC(=O)CC23CC(=O)OC2(C)CCC13O
InChIInChI=1S/C15H20O6/c1-9(16)12(2)8-20-10(17)6-14-7-11(18)21-13(14,3)4-5-15(12,14)19/h19H,4-8H2,1-3H3
InChIKeyQTRIFUJLMWOHRH-UHFFFAOYSA-N
XLogP0.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione with MolForge

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Related Compounds

(1R,5S,8S,9R)-8-hydroxy-9-[(1S)-1-hydroxyethyl]-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 25243003
[(1S)-1-[(1R,5S,8S,9R)-8-hydroxy-5,9-dimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]ethyl] acetate
CID 25243170
(1R,5S,8R,9S)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 25243171
[(1R,5S,8S,9R,10S)-8-hydroxy-5,9,10-trimethyl-3,12-dioxo-4,11-dioxatricyclo[6.5.0.01,5]tridecan-9-yl]methyl acetate
CID 25242811
(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
CID 11781425
(3aR,6aR)-5-ethyl-4-hydroxy-6-(hydroxymethyl)-3a,6a-dimethyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3-one
CID 57700947
methyl 2-[(3aR,6aR)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate
CID 57700956
methyl 2-[(3aR,6aR)-4-hydroxy-6-(hydroxymethyl)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate
CID 57700965
(2S,6S,9S,15S)-15-hydroxy-2,6,9,10-tetramethyl-4,8,13-trioxatetracyclo[7.4.2.01,10.02,6]pentadecane-5,12-dione
CID 71012953
(1S,10R,15S)-15-hydroxy-2,9,10-trimethyl-4,8,13-trioxatetracyclo[7.4.2.01,10.02,6]pentadecane-5,12-dione
CID 71012984
6-Acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
CID 73098561
methyl 2-[(3aS,4R,5S,6aS)-6-formyl-4-hydroxy-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-5-yl]acetate
CID 91355814

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
The IUPAC name of 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione (CID 74412942) is 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione.
What is the SMILES notation for 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
The canonical SMILES for 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione is CC(=O)C1(C)COC(=O)CC23CC(=O)OC2(C)CCC13O.
What is the InChIKey of 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
The InChIKey is QTRIFUJLMWOHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-9(16)12(2)8-20-10(17)6-14-7-11(18)21-13(14,3)4-5-15(12,14)19/h19H,4-8H2,1-3H3.
What are the key properties of 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione has a molecular weight of 296.32 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione is sourced from PubChem (CID 74412942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).