(1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione

C15H20O6 — CID 163076264

IUPAC(1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
SMILESCC(=O)[C@]1(C)COC(=O)C[C@@]23CC(=O)O[C@]2(C)CC[C@]31O
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/t12-,13+,14+,15+/m0/s1
InChIKeyQTRIFUJLMWOHRH-GBJTYRQASA-N
MW296.32 g/mol
LogP0.75
Rot. Bonds1

About (1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione

(1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione (PubChem CID 163076264) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione.

Molecular Properties

Compound Name(1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
PubChem CID163076264
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
SMILESCC(=O)[C@]1(C)COC(=O)C[C@@]23CC(=O)O[C@]2(C)CC[C@]31O
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/t12-,13+,14+,15+/m0/s1
InChIKeyQTRIFUJLMWOHRH-GBJTYRQASA-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 (1S,5R,8S,9R)-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

[(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
CID 10640733
cis-(2R,3S)-3-acetyl-2-hydroxy-2,3-dimethylcyclopentan-1-one
CID 139094652
N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide
CID 130315374
4,4,5,5-tetramethyloxolan-2-one
CID 547832
(3R)-3-hydroxy-5-oxooxolane-3-carboxylic acid
CID 45084685
(1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 11109292
(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 5459247
(1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 15974475
(4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one
CID 122379684
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
(4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one
CID 7123511
1-[(1R)-1,2,2-trimethylcyclopentyl]ethanone
CID 45086010

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
The IUPAC name of (1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione (CID 163076264) is (1S,5R,8S,9R)-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 (1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
The canonical SMILES for (1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione is CC(=O)[C@]1(C)COC(=O)C[C@@]23CC(=O)O[C@]2(C)CC[C@]31O.
What is the InChIKey of (1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
The InChIKey is QTRIFUJLMWOHRH-GBJTYRQASA-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/t12-,13+,14+,15+/m0/s1.
What are the key properties of (1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione?
(1S,5R,8S,9R)-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 (1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione is sourced from PubChem (CID 163076264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).