(1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one

C8H12O3 — CID 134917918

IUPAC(1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESC[C@]12CCC[C@H](CC(=O)O1)O2
InChIInChI=1S/C8H12O3/c1-8-4-2-3-6(10-8)5-7(9)11-8/h6H,2-5H2,1H3/t6-,8-/m1/s1
InChIKeyXOBXHGBMPNEYMD-HTRCEHHLSA-N
MW156.18 g/mol
LogP1.22
Rot. Bonds

About (1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one

(1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 134917918) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID134917918
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESC[C@]12CCC[C@H](CC(=O)O1)O2
InChIInChI=1S/C8H12O3/c1-8-4-2-3-6(10-8)5-7(9)11-8/h6H,2-5H2,1H3/t6-,8-/m1/s1
InChIKeyXOBXHGBMPNEYMD-HTRCEHHLSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R,7S)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 10725596
Cryptocaryolone diacetate
CID 11771797
[(2R,4R)-4-acetyloxy-5-[(1R,3S,5S)-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]pentan-2-yl] acetate
CID 162957292
1,7-Dioxaspiro[5.5]undecan-4-one
CID 11217490
(1S,5R,7R)-7-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 135012256
2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid
CID 10889255
(-)-Crytpocaryolone diacetate
CID 11255915
Methyl 2-[2-(2-methoxy-2-oxoethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 14735319
ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate
CID 25059017
Ethyl 2-(2-methoxyoxan-2-yl)acetate
CID 102422761
(1S,5R,7S)-7-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 145864781
(1S,5R,7S)-7-(((4S,6S)-6-Methyl-1,3-dioxan-4-yl)methyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 145864782

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one (CID 134917918) is (1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one is C[C@]12CCC[C@H](CC(=O)O1)O2.
What is the InChIKey of (1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is XOBXHGBMPNEYMD-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H12O3/c1-8-4-2-3-6(10-8)5-7(9)11-8/h6H,2-5H2,1H3/t6-,8-/m1/s1.
What are the key properties of (1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one?
(1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 156.18 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-methyl-2,9-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 134917918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).