7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate

C24H38O5 — CID 59912501

IUPAC7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
SMILESCC1C2CC(C(CC(=O)OCC3CC4CCC3O4)OC3CCCCO3)C(C2)C1C
InChIInChI=1S/C24H38O5/c1-14-15(2)19-10-16(14)11-20(19)22(29-24-5-3-4-8-26-24)12-23(25)27-13-17-9-18-6-7-21(17)28-18/h14-22,24H,3-13H2,1-2H3
InChIKeyMJNFMDCQZAOQBZ-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.33
Rot. Bonds7

About 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate

7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate (PubChem CID 59912501) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
PubChem CID59912501
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
SMILESCC1C2CC(C(CC(=O)OCC3CC4CCC3O4)OC3CCCCO3)C(C2)C1C
InChIInChI=1S/C24H38O5/c1-14-15(2)19-10-16(14)11-20(19)22(29-24-5-3-4-8-26-24)12-23(25)27-13-17-9-18-6-7-21(17)28-18/h14-22,24H,3-13H2,1-2H3
InChIKeyMJNFMDCQZAOQBZ-UHFFFAOYSA-N
XLogP4.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate with MolForge

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Launch Full Analysis

Related Compounds

7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59912491
ethyl 5-(oxan-2-yloxy)-3-oxohexanoate
CID 14279639
2-[2-methoxy-1-(oxiran-2-yl)ethoxy]oxane
CID 177274035
3-(oxan-2-yloxy)butanoic acid
CID 14279636
[(1R,4R)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl butanoate
CID 70995611
3-acetyloxy-3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoic acid;4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxybutanoic acid;4-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxy-3-methylbutanoic acid;3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoic acid;2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)propanoic acid;methane
CID 159643259
3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 161243499
2-cyclohexyloxy-N-(oxan-2-yloxy)propanamide
CID 91642782
2-(oxan-2-yloxy)propanoic acid
CID 542280
(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one
CID 11506704
methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035
ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate
CID 22913388

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate?
The IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate (CID 59912501) is 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate.
What is the SMILES notation for 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate?
The canonical SMILES for 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate is CC1C2CC(C(CC(=O)OCC3CC4CCC3O4)OC3CCCCO3)C(C2)C1C.
What is the InChIKey of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate?
The InChIKey is MJNFMDCQZAOQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-14-15(2)19-10-16(14)11-20(19)22(29-24-5-3-4-8-26-24)12-23(25)27-13-17-9-18-6-7-21(17)28-18/h14-22,24H,3-13H2,1-2H3.
What are the key properties of 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate?
7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate has a molecular weight of 406.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]heptan-2-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate is sourced from PubChem (CID 59912501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).