(4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate

C12H16O6 — CID 617725

IUPAC(4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate
SMILESCC(=O)OC12CC(OC1=O)C1OC(C)(C)OC1C2
InChIInChI=1S/C12H16O6/c1-6(13)16-12-4-7(15-10(12)14)9-8(5-12)17-11(2,3)18-9/h7-9H,4-5H2,1-3H3
InChIKeyHDESZAGGYOKPFH-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.53
Rot. Bonds1

About (4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate

(4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate (PubChem CID 617725) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate.

Molecular Properties

Compound Name(4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate
PubChem CID617725
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate
SMILESCC(=O)OC12CC(OC1=O)C1OC(C)(C)OC1C2
InChIInChI=1S/C12H16O6/c1-6(13)16-12-4-7(15-10(12)14)9-8(5-12)17-11(2,3)18-9/h7-9H,4-5H2,1-3H3
InChIKeyHDESZAGGYOKPFH-UHFFFAOYSA-N
XLogP0.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

Quinic acid bisacetonide
CID 46230252
(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
CID 10106341
(3aR,4R,7S,8aR)-Tetrahydro-7-hydroxy-2,2-dimethyl-4,7-methano-1,3-dioxolo[4,5-c]oxepin-6(4H)-one
CID 10176735
Tetrahydro-7-hydroxy-tetramethylspiro[1,3-benzodioxole-[1,3]dioxolan]-5'-one
CID 10588227
Hdeszaggyokpfh-kzffxbsxsa-
CID 21726204
Ethyl (3aR,5R,7R,7aS)-Hexahydro-5,7-dihydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylic Acid Ester
CID 10199085
(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclopentane]-9-one
CID 10354255
(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 10587168
Methyl (3ar,5r,7r,7as)-5,7-dihydroxy-2.2-dimethylhexahydro-1,3-benzodioxole-5-carboxylate
CID 11680350
[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate
CID 89180518
4,7-Methano-1,3-dioxolo(4,5-c)oxepin-6(4H)-one, tetrahydro-2,2-dimethyl-
CID 287228
(3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067835

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate?
The IUPAC name of (4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate (CID 617725) is (4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate.
What is the SMILES notation for (4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate?
The canonical SMILES for (4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate is CC(=O)OC12CC(OC1=O)C1OC(C)(C)OC1C2.
What is the InChIKey of (4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate?
The InChIKey is HDESZAGGYOKPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-6(13)16-12-4-7(15-10(12)14)9-8(5-12)17-11(2,3)18-9/h7-9H,4-5H2,1-3H3.
What are the key properties of (4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate?
(4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate has a molecular weight of 256.25 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl) acetate is sourced from PubChem (CID 617725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).