(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate

C11H16O5 — CID 163948547

IUPAC(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2CC(=O)OC1C(C)O2
InChIInChI=1S/C11H16O5/c1-5(2)11(13)16-10-7-4-8(12)15-9(10)6(3)14-7/h5-7,9-10H,4H2,1-3H3
InChIKeyRXHDEEUTQDIYCO-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.66
Rot. Bonds2

About (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate

(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate (PubChem CID 163948547) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate
PubChem CID163948547
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1C2CC(=O)OC1C(C)O2
InChIInChI=1S/C11H16O5/c1-5(2)11(13)16-10-7-4-8(12)15-9(10)6(3)14-7/h5-7,9-10H,4H2,1-3H3
InChIKeyRXHDEEUTQDIYCO-UHFFFAOYSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate
CID 132992149
(2-oxo-1,3-dioxolan-4-yl) 2-methylpropanoate
CID 153224535
ethyl (2R)-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]propanoate
CID 10352750
[(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 11724705
[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 93045526
(4S,5S)-4-amino-5-methyloxolan-2-one
CID 102354103
(3R,3aR,6aR)-3-hydroxy-2-methoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10241281
(3-oxocyclopentyl) 2-methylpropanoate
CID 118886289
[2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate
CID 22316359
[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123345168
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19R,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate
CID 11766459

Frequently Asked Questions

What is the IUPAC name of (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate?
The IUPAC name of (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate (CID 163948547) is (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate.
What is the SMILES notation for (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate?
The canonical SMILES for (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate is CC(C)C(=O)OC1C2CC(=O)OC1C(C)O2.
What is the InChIKey of (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate?
The InChIKey is RXHDEEUTQDIYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5(2)11(13)16-10-7-4-8(12)15-9(10)6(3)14-7/h5-7,9-10H,4H2,1-3H3.
What are the key properties of (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate?
(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate has a molecular weight of 228.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate is sourced from PubChem (CID 163948547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).