4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one

C12H18O4 — CID 611039

IUPAC4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one
SMILESCC1CC2CC3OC(C)(C)OC3C2OC1=O
InChIInChI=1S/C12H18O4/c1-6-4-7-5-8-10(9(7)14-11(6)13)16-12(2,3)15-8/h6-10H,4-5H2,1-3H3
InChIKeyMZBDGMZKRBIMTQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.48
Rot. Bonds

About 4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one

4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one (PubChem CID 611039) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one.

Molecular Properties

Compound Name4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one
PubChem CID611039
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one
SMILESCC1CC2CC3OC(C)(C)OC3C2OC1=O
InChIInChI=1S/C12H18O4/c1-6-4-7-5-8-10(9(7)14-11(6)13)16-12(2,3)15-8/h6-10H,4-5H2,1-3H3
InChIKeyMZBDGMZKRBIMTQ-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,6S,8R)-10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 9948274
(1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 67871180
10-[1(RS)-fluoro-pentyl]-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecane-4-one
CID 85074033
(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
CID 14467427
methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
CID 14467430
Cyclopentylacetate, 2,3-O-isopropylidene-5-[(2-methoxycarbonyl)propyl]-
CID 539825
Cyclopentanol, 2,3-O-isopropylidene-5[(2-methoxycarbonyl)propyl]-
CID 618183
ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11042480
ethyl 2-[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11107108
(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11391305
4,4-Dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 23563741
ethyl 2-(2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)acetate
CID 85377714

Frequently Asked Questions

What is the IUPAC name of 4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one?
The IUPAC name of 4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one (CID 611039) is 4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one.
What is the SMILES notation for 4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one?
The canonical SMILES for 4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one is CC1CC2CC3OC(C)(C)OC3C2OC1=O.
What is the InChIKey of 4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one?
The InChIKey is MZBDGMZKRBIMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-4-7-5-8-10(9(7)14-11(6)13)16-12(2,3)15-8/h6-10H,4-5H2,1-3H3.
What are the key properties of 4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one?
4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one has a molecular weight of 226.27 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,10-trimethyl-3,5,12-trioxatricyclo[6.4.0.02,6]dodecan-11-one is sourced from PubChem (CID 611039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).