[3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone

C17H20O4 — CID 171948865

IUPAC[3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cccc(C2OCCO2)c1)C1CC2CCC(C1)O2
InChIInChI=1S/C17H20O4/c18-16(13-9-14-4-5-15(10-13)21-14)11-2-1-3-12(8-11)17-19-6-7-20-17/h1-3,8,13-15,17H,4-7,9-10H2
InChIKeyDMJBBINPUVMCMC-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.87
Rot. Bonds3

About [3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone

[3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171948865) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171948865
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cccc(C2OCCO2)c1)C1CC2CCC(C1)O2
InChIInChI=1S/C17H20O4/c18-16(13-9-14-4-5-15(10-13)21-14)11-2-1-3-12(8-11)17-19-6-7-20-17/h1-3,8,13-15,17H,4-7,9-10H2
InChIKeyDMJBBINPUVMCMC-UHFFFAOYSA-N
XLogP2.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone (CID 171948865) is [3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1cccc(C2OCCO2)c1)C1CC2CCC(C1)O2.
What is the InChIKey of [3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is DMJBBINPUVMCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c18-16(13-9-14-4-5-15(10-13)21-14)11-2-1-3-12(8-11)17-19-6-7-20-17/h1-3,8,13-15,17H,4-7,9-10H2.
What are the key properties of [3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
[3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 288.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxolan-2-yl)phenyl]-(8-oxabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171948865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).