6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one

C13H12O4 — CID 77230659

IUPAC6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one
SMILESO=c1occc2cc(CC3OCCO3)ccc12
InChIInChI=1S/C13H12O4/c14-13-11-2-1-9(7-10(11)3-4-17-13)8-12-15-5-6-16-12/h1-4,7,12H,5-6,8H2
InChIKeyCEOQQOURARFODB-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.71
Rot. Bonds2

About 6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one

6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one (PubChem CID 77230659) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one.

Molecular Properties

Compound Name6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one
PubChem CID77230659
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one
SMILESO=c1occc2cc(CC3OCCO3)ccc12
InChIInChI=1S/C13H12O4/c14-13-11-2-1-9(7-10(11)3-4-17-13)8-12-15-5-6-16-12/h1-4,7,12H,5-6,8H2
InChIKeyCEOQQOURARFODB-UHFFFAOYSA-N
XLogP1.71
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one?
The IUPAC name of 6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one (CID 77230659) is 6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one.
What is the SMILES notation for 6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one?
The canonical SMILES for 6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one is O=c1occc2cc(CC3OCCO3)ccc12.
What is the InChIKey of 6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one?
The InChIKey is CEOQQOURARFODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c14-13-11-2-1-9(7-10(11)3-4-17-13)8-12-15-5-6-16-12/h1-4,7,12H,5-6,8H2.
What are the key properties of 6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one?
6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one has a molecular weight of 232.24 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxolan-2-ylmethyl)isochromen-1-one is sourced from PubChem (CID 77230659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).