1,3,4,7,8,8a-hexahydroisochromen-6-one

C9H12O2 — CID 13482988

IUPAC1,3,4,7,8,8a-hexahydroisochromen-6-one
SMILESO=C1C=C2CCOCC2CC1
InChIInChI=1S/C9H12O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h5,8H,1-4,6H2
InChIKeyVVTXBQICDZEGQP-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.31
Rot. Bonds

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

1,3,4,7,8,8a-hexahydroisochromen-6-one (PubChem CID 13482988) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1,3,4,7,8,8a-hexahydroisochromen-6-one.

Molecular Properties

Compound Name1,3,4,7,8,8a-hexahydroisochromen-6-one
PubChem CID13482988
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1,3,4,7,8,8a-hexahydroisochromen-6-one
SMILESO=C1C=C2CCOCC2CC1
InChIInChI=1S/C9H12O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h5,8H,1-4,6H2
InChIKeyVVTXBQICDZEGQP-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,7,8,8a-hexahydroisochromen-6-one?
The IUPAC name of 1,3,4,7,8,8a-hexahydroisochromen-6-one (CID 13482988) is 1,3,4,7,8,8a-hexahydroisochromen-6-one.
What is the SMILES notation for 1,3,4,7,8,8a-hexahydroisochromen-6-one?
The canonical SMILES for 1,3,4,7,8,8a-hexahydroisochromen-6-one is O=C1C=C2CCOCC2CC1.
What is the InChIKey of 1,3,4,7,8,8a-hexahydroisochromen-6-one?
The InChIKey is VVTXBQICDZEGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h5,8H,1-4,6H2.
What are the key properties of 1,3,4,7,8,8a-hexahydroisochromen-6-one?
1,3,4,7,8,8a-hexahydroisochromen-6-one has a molecular weight of 152.19 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,7,8,8a-hexahydroisochromen-6-one is sourced from PubChem (CID 13482988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).