1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one

C11H18O4 — CID 74111164

IUPAC1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one
SMILESCOC12CCC(=O)CCC(OC)(CC1)O2
InChIInChI=1S/C11H18O4/c1-13-10-5-3-9(12)4-6-11(14-2,15-10)8-7-10/h3-8H2,1-2H3
InChIKeyISJACLQQPMBTAL-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.63
Rot. Bonds2

About 1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one

1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one (PubChem CID 74111164) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one.

Molecular Properties

Compound Name1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one
PubChem CID74111164
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one
SMILESCOC12CCC(=O)CCC(OC)(CC1)O2
InChIInChI=1S/C11H18O4/c1-13-10-5-3-9(12)4-6-11(14-2,15-10)8-7-10/h3-8H2,1-2H3
InChIKeyISJACLQQPMBTAL-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one?
The IUPAC name of 1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one (CID 74111164) is 1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one.
What is the SMILES notation for 1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one?
The canonical SMILES for 1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one is COC12CCC(=O)CCC(OC)(CC1)O2.
What is the InChIKey of 1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one?
The InChIKey is ISJACLQQPMBTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-13-10-5-3-9(12)4-6-11(14-2,15-10)8-7-10/h3-8H2,1-2H3.
What are the key properties of 1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one?
1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one has a molecular weight of 214.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethoxy-10-oxabicyclo[5.2.1]decan-4-one is sourced from PubChem (CID 74111164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).