10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one

C10H14O4 — CID 543124

IUPAC10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCC1OCC2C(CC3OC(=O)CC32)O1
InChIInChI=1S/C10H14O4/c1-5-12-4-7-6-2-10(11)14-8(6)3-9(7)13-5/h5-9H,2-4H2,1H3
InChIKeyHPRRISOEKGLQNY-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.70
Rot. Bonds

About 10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one

10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one (PubChem CID 543124) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one.

Molecular Properties

Compound Name10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one
PubChem CID543124
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCC1OCC2C(CC3OC(=O)CC32)O1
InChIInChI=1S/C10H14O4/c1-5-12-4-7-6-2-10(11)14-8(6)3-9(7)13-5/h5-9H,2-4H2,1H3
InChIKeyHPRRISOEKGLQNY-UHFFFAOYSA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,4R,5R,6aS)-Hexahydro-2-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[b]furan-4-carboxaldehyde
CID 11107879
(3aR,4S,5R,6aS)-4-(((tert-Butyldimethylsilyl)oxy)methyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 13080724
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 15222216
((3aR,4S,5R,6aS)-5-Acetoxy-2-oxohexahydro-2H-cyclopenta[b]furan-4-yl)methyl acetate
CID 363762
methyl (4aR,5S,6S,7aS)-2,2,5-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-6-carboxylate
CID 10889663
[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 11183771
(3aR, 4R, 5R, 6aS)-4-[(3R)-3-Cyclohexyl-3-(tetrahydropyran-2-yloxy)propyl]-hexahydro-5-(tetrahydropyran-2-yloxy)-2H-cyclopenta[b]furan-2-one
CID 12070866
(3aR,4S,5R,6aS)-Hexahydro-5-methoxy-4-(methoxymethyl)-2H-cyclopentafuran-2-one
CID 25020818
(1R,2R,6S,8R)-10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 9948274
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
(1S,5R,6R,7R)-6-(4,4-difluoro-5-oxo-octyl)-7-tetrahydropyranyloxy-2-oxabicyclo[3.3.0]octan-3-one
CID 22842859
(3aR,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884807

Frequently Asked Questions

What is the IUPAC name of 10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one?
The IUPAC name of 10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one (CID 543124) is 10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one.
What is the SMILES notation for 10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one?
The canonical SMILES for 10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one is CC1OCC2C(CC3OC(=O)CC32)O1.
What is the InChIKey of 10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one?
The InChIKey is HPRRISOEKGLQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-12-4-7-6-2-10(11)14-8(6)3-9(7)13-5/h5-9H,2-4H2,1H3.
What are the key properties of 10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one?
10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one has a molecular weight of 198.22 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-one is sourced from PubChem (CID 543124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).