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

C10H14O2 — CID 76542518

IUPAC6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1CCC2OC=CC(=O)C2C1
InChIInChI=1S/C10H14O2/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h4-5,7-8,10H,2-3,6H2,1H3
InChIKeyFJXKSCYJFLQIAX-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds

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

6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 76542518) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID76542518
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCC1CCC2OC=CC(=O)C2C1
InChIInChI=1S/C10H14O2/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h4-5,7-8,10H,2-3,6H2,1H3
InChIKeyFJXKSCYJFLQIAX-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 76542518) is 6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is CC1CCC2OC=CC(=O)C2C1.
What is the InChIKey of 6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is FJXKSCYJFLQIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h4-5,7-8,10H,2-3,6H2,1H3.
What are the key properties of 6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 166.22 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 76542518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).