7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one

C12H16O4 — CID 75528885

IUPAC7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one
SMILESCC1=CC2=C(C)C(=O)C(C)(O)C(O)C2CO1
InChIInChI=1S/C12H16O4/c1-6-4-8-7(2)10(13)12(3,15)11(14)9(8)5-16-6/h4,9,11,14-15H,5H2,1-3H3
InChIKeyCGRHRRPYPFDVGZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.55
Rot. Bonds

About 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one

7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one (PubChem CID 75528885) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one.

Molecular Properties

Compound Name7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one
PubChem CID75528885
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one
SMILESCC1=CC2=C(C)C(=O)C(C)(O)C(O)C2CO1
InChIInChI=1S/C12H16O4/c1-6-4-8-7(2)10(13)12(3,15)11(14)9(8)5-16-6/h4,9,11,14-15H,5H2,1-3H3
InChIKeyCGRHRRPYPFDVGZ-UHFFFAOYSA-N
XLogP0.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one?
The IUPAC name of 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one (CID 75528885) is 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one.
What is the SMILES notation for 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one?
The canonical SMILES for 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one is CC1=CC2=C(C)C(=O)C(C)(O)C(O)C2CO1.
What is the InChIKey of 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one?
The InChIKey is CGRHRRPYPFDVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-4-8-7(2)10(13)12(3,15)11(14)9(8)5-16-6/h4,9,11,14-15H,5H2,1-3H3.
What are the key properties of 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one?
7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one has a molecular weight of 224.26 g/mol, XLogP of 0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one is sourced from PubChem (CID 75528885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).