dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate

C12H18O5 — CID 66591945

IUPACdimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate
SMILESCOC(=O)C1CCC2OC1CCC2C(=O)OC
InChIInChI=1S/C12H18O5/c1-15-11(13)7-3-5-10-8(12(14)16-2)4-6-9(7)17-10/h7-10H,3-6H2,1-2H3
InChIKeyFYDMVQYCQZPYTE-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.91
Rot. Bonds2

About dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate

dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate (PubChem CID 66591945) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate
PubChem CID66591945
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate
SMILESCOC(=O)C1CCC2OC1CCC2C(=O)OC
InChIInChI=1S/C12H18O5/c1-15-11(13)7-3-5-10-8(12(14)16-2)4-6-9(7)17-10/h7-10H,3-6H2,1-2H3
InChIKeyFYDMVQYCQZPYTE-UHFFFAOYSA-N
XLogP0.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

alpha-Carboxy-delta-decalactone
CID 131751112
4H,5H-Pyrano(4,3-b)pyran-4,5-dione, hexahydro-2,7-dimethyl-
CID 213960
2H-Pyran-2,4(3H)-dione, 3,3'-methylenebis(dihydro-6-methyl-
CID 3048011
alpha-Carboxy-delta-nonalactone
CID 131751116
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
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
3-(Oxan-2-yl)oxan-2-one
CID 101790826
(-)-Crytpocaryolone diacetate
CID 11255915
methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate
CID 13494087
(2R,3S,4S)-4-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]-3-hydroxy-2-methylpentanoic acid
CID 14414869
(4S,5S,6S)-4-methoxy-5-methyl-6-propan-2-yloxan-2-one
CID 101955748

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate?
The IUPAC name of dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate (CID 66591945) is dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate?
The canonical SMILES for dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate is COC(=O)C1CCC2OC1CCC2C(=O)OC.
What is the InChIKey of dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate?
The InChIKey is FYDMVQYCQZPYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-15-11(13)7-3-5-10-8(12(14)16-2)4-6-9(7)17-10/h7-10H,3-6H2,1-2H3.
What are the key properties of dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate?
dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate is sourced from PubChem (CID 66591945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).