8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one

C10H14O3 — CID 54704345

IUPAC8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESCC1CC2CCCC(O)=C2C(=O)O1
InChIInChI=1S/C10H14O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-7,11H,2-5H2,1H3
InChIKeyXQHOYOKXFNTNQZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.93
Rot. Bonds

About 8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one

8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one (PubChem CID 54704345) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one.

Molecular Properties

Compound Name8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
PubChem CID54704345
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESCC1CC2CCCC(O)=C2C(=O)O1
InChIInChI=1S/C10H14O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-7,11H,2-5H2,1H3
InChIKeyXQHOYOKXFNTNQZ-UHFFFAOYSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The IUPAC name of 8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one (CID 54704345) is 8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one.
What is the SMILES notation for 8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The canonical SMILES for 8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one is CC1CC2CCCC(O)=C2C(=O)O1.
What is the InChIKey of 8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The InChIKey is XQHOYOKXFNTNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-7,11H,2-5H2,1H3.
What are the key properties of 8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one has a molecular weight of 182.22 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one is sourced from PubChem (CID 54704345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).