3,4,4a,5,6,7-hexahydrochromen-2-one

C9H12O2 — CID 10796931

IUPAC3,4,4a,5,6,7-hexahydrochromen-2-one
SMILESO=C1CCC2CCCC=C2O1
InChIInChI=1S/C9H12O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h4,7H,1-3,5-6H2
InChIKeyNBQYFMKBZLSPIY-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.01
Rot. Bonds

About 3,4,4a,5,6,7-hexahydrochromen-2-one

3,4,4a,5,6,7-hexahydrochromen-2-one (PubChem CID 10796931) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydrochromen-2-one.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydrochromen-2-one
PubChem CID10796931
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3,4,4a,5,6,7-hexahydrochromen-2-one
SMILESO=C1CCC2CCCC=C2O1
InChIInChI=1S/C9H12O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h4,7H,1-3,5-6H2
InChIKeyNBQYFMKBZLSPIY-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-Oxocyclohexen-1-yl) cyclohexanecarboxylate
CID 12049554
Tetrahydrocoumarin
CID 22364102
Tetrahydrobenzofuranone
CID 66799034
Tetrahydrohomophthalic anhydride
CID 129654264
Dioxo-tetrahydrochroman
CID 129673260
5-Oxotetrahydrocoumarin
CID 129792232
5-Fluoro-1,4,4a,7,8,8a-hexahydroisochromen-3-one
CID 174059502
Cyclohexen-1-yl cyclohexanecarboxylate
CID 18622426
7,8-Tetrahydro-5-coumarinone hydrochloride
CID 129792231
Hexahydro-2h-chromene-6-carbaldehyde
CID 132276203
4a,7,7-Trimethyl-3,4,4a,5,6,7-hexahydro-2h-chromen-2-one
CID 289612
2H-1-Benzopyran-2-one, 3,4,4a,5,6,7-hexahydro-4a-methyl-
CID 573836

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydrochromen-2-one?
The IUPAC name of 3,4,4a,5,6,7-hexahydrochromen-2-one (CID 10796931) is 3,4,4a,5,6,7-hexahydrochromen-2-one.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydrochromen-2-one?
The canonical SMILES for 3,4,4a,5,6,7-hexahydrochromen-2-one is O=C1CCC2CCCC=C2O1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydrochromen-2-one?
The InChIKey is NBQYFMKBZLSPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h4,7H,1-3,5-6H2.
What are the key properties of 3,4,4a,5,6,7-hexahydrochromen-2-one?
3,4,4a,5,6,7-hexahydrochromen-2-one has a molecular weight of 152.19 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydrochromen-2-one is sourced from PubChem (CID 10796931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).