2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

C9H14O4 — CID 59119757

IUPAC2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCC1OCC2OC(C)(C)OC2C1=O
InChIInChI=1S/C9H14O4/c1-5-7(10)8-6(4-11-5)12-9(2,3)13-8/h5-6,8H,4H2,1-3H3
InChIKeyACNJVLFQOWCIRQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.49
Rot. Bonds

About 2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (PubChem CID 59119757) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.

Molecular Properties

Compound Name2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
PubChem CID59119757
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCC1OCC2OC(C)(C)OC2C1=O
InChIInChI=1S/C9H14O4/c1-5-7(10)8-6(4-11-5)12-9(2,3)13-8/h5-6,8H,4H2,1-3H3
InChIKeyACNJVLFQOWCIRQ-UHFFFAOYSA-N
XLogP0.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one
CID 171394870
2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)
CID 161037212
(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 70005143
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione
CID 52915111
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 45157469
(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
CID 11469474
(3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 11494234
2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 76653251
2',2'-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one
CID 20617452
(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone
CID 101078667
(3aR,6S)-2,2-dimethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,5'-oxolane]-2',7-dione
CID 58766047

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The IUPAC name of 2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (CID 59119757) is 2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.
What is the SMILES notation for 2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The canonical SMILES for 2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is CC1OCC2OC(C)(C)OC2C1=O.
What is the InChIKey of 2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The InChIKey is ACNJVLFQOWCIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-7(10)8-6(4-11-5)12-9(2,3)13-8/h5-6,8H,4H2,1-3H3.
What are the key properties of 2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one has a molecular weight of 186.21 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is sourced from PubChem (CID 59119757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).