4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one

C10H14O4 — CID 23563741

IUPAC4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESCC1(C)OC2C3CC(=O)OC(C3)C2O1
InChIInChI=1S/C10H14O4/c1-10(2)13-8-5-3-6(9(8)14-10)12-7(11)4-5/h5-6,8-9H,3-4H2,1-2H3
InChIKeyYMGSOFABLLEWLE-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.84
Rot. Bonds

About 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one

4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one (PubChem CID 23563741) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one.

Molecular Properties

Compound Name4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
PubChem CID23563741
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESCC1(C)OC2C3CC(=O)OC(C3)C2O1
InChIInChI=1S/C10H14O4/c1-10(2)13-8-5-3-6(9(8)14-10)12-7(11)4-5/h5-6,8-9H,3-4H2,1-2H3
InChIKeyYMGSOFABLLEWLE-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 23563740
10-Iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 23563742
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one
CID 71603025
(1R,7R)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 134856055
(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 135078571
Cyclopentylacetate, 2,3-O-isopropylidene-5-[(2-methoxycarbonyl)propyl]-
CID 539825
2-Oxabicyclo[4.3.0]nonan-3-one, 4-endo-methyl-8,9-O-exo-isopropylidene-, (Z)
CID 611039
(1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 638737
[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate
CID 10614139
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
(1R,2R,6S,7R)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 11138066

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The IUPAC name of 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one (CID 23563741) is 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one.
What is the SMILES notation for 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The canonical SMILES for 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one is CC1(C)OC2C3CC(=O)OC(C3)C2O1.
What is the InChIKey of 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The InChIKey is YMGSOFABLLEWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(2)13-8-5-3-6(9(8)14-10)12-7(11)4-5/h5-6,8-9H,3-4H2,1-2H3.
What are the key properties of 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one?
4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one has a molecular weight of 198.22 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one is sourced from PubChem (CID 23563741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).