4a,5,6,7,8,8a-hexahydrochromen-4-one

C9H12O2 — CID 13425352

IUPAC4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C=COC2CCCCC12
InChIInChI=1S/C9H12O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h5-7,9H,1-4H2
InChIKeyQHBNSQXBSFMUDZ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.66
Rot. Bonds

About 4a,5,6,7,8,8a-hexahydrochromen-4-one

4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 13425352) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID13425352
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C=COC2CCCCC12
InChIInChI=1S/C9H12O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h5-7,9H,1-4H2
InChIKeyQHBNSQXBSFMUDZ-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

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Frequently Asked Questions

What is the IUPAC name of 4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 13425352) is 4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C=COC2CCCCC12.
What is the InChIKey of 4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is QHBNSQXBSFMUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h5-7,9H,1-4H2.
What are the key properties of 4a,5,6,7,8,8a-hexahydrochromen-4-one?
4a,5,6,7,8,8a-hexahydrochromen-4-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 4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 13425352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).