1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one

C9H14O2 — CID 13482991

IUPAC1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one
SMILESO=C1CCC2COCCC2C1
InChIInChI=1S/C9H14O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h7-8H,1-6H2
InChIKeyHIQCTGKUEAWDON-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.39
Rot. Bonds

About 1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one

1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one (PubChem CID 13482991) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one.

Molecular Properties

Compound Name1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one
PubChem CID13482991
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one
SMILESO=C1CCC2COCCC2C1
InChIInChI=1S/C9H14O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h7-8H,1-6H2
InChIKeyHIQCTGKUEAWDON-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one?
The IUPAC name of 1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one (CID 13482991) is 1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one.
What is the SMILES notation for 1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one?
The canonical SMILES for 1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one is O=C1CCC2COCCC2C1.
What is the InChIKey of 1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one?
The InChIKey is HIQCTGKUEAWDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h7-8H,1-6H2.
What are the key properties of 1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one?
1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one has a molecular weight of 154.21 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,4a,5,7,8,8a-octahydroisochromen-6-one is sourced from PubChem (CID 13482991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).