1,4,4a,5,6,7-hexahydroisochromen-3-one

C9H12O2 — CID 12584786

IUPAC1,4,4a,5,6,7-hexahydroisochromen-3-one
SMILESO=C1CC2CCCC=C2CO1
InChIInChI=1S/C9H12O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h4,7H,1-3,5-6H2
InChIKeyQOQJLLSPXIGUBB-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.66
Rot. Bonds

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

1,4,4a,5,6,7-hexahydroisochromen-3-one (PubChem CID 12584786) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1,4,4a,5,6,7-hexahydroisochromen-3-one.

Molecular Properties

Compound Name1,4,4a,5,6,7-hexahydroisochromen-3-one
PubChem CID12584786
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1,4,4a,5,6,7-hexahydroisochromen-3-one
SMILESO=C1CC2CCCC=C2CO1
InChIInChI=1S/C9H12O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h4,7H,1-3,5-6H2
InChIKeyQOQJLLSPXIGUBB-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,4a,5,6,7-hexahydroisochromen-3-one?
The IUPAC name of 1,4,4a,5,6,7-hexahydroisochromen-3-one (CID 12584786) is 1,4,4a,5,6,7-hexahydroisochromen-3-one.
What is the SMILES notation for 1,4,4a,5,6,7-hexahydroisochromen-3-one?
The canonical SMILES for 1,4,4a,5,6,7-hexahydroisochromen-3-one is O=C1CC2CCCC=C2CO1.
What is the InChIKey of 1,4,4a,5,6,7-hexahydroisochromen-3-one?
The InChIKey is QOQJLLSPXIGUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h4,7H,1-3,5-6H2.
What are the key properties of 1,4,4a,5,6,7-hexahydroisochromen-3-one?
1,4,4a,5,6,7-hexahydroisochromen-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4a,5,6,7-hexahydroisochromen-3-one is sourced from PubChem (CID 12584786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).