4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one

C17H18O4 — CID 907360

IUPAC4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
SMILESCc1cc(=O)oc2c(C)c(O[C@@H]3CCCCC3=O)ccc12
InChIInChI=1S/C17H18O4/c1-10-9-16(19)21-17-11(2)14(8-7-12(10)17)20-15-6-4-3-5-13(15)18/h7-9,15H,3-6H2,1-2H3/t15-/m1/s1
InChIKeyWRTZCCCOMNOONZ-OAHLLOKOSA-N
MW286.33 g/mol
LogP3.30
Rot. Bonds2

About 4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one

4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one (PubChem CID 907360) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one.

Molecular Properties

Compound Name4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
PubChem CID907360
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
SMILESCc1cc(=O)oc2c(C)c(O[C@@H]3CCCCC3=O)ccc12
InChIInChI=1S/C17H18O4/c1-10-9-16(19)21-17-11(2)14(8-7-12(10)17)20-15-6-4-3-5-13(15)18/h7-9,15H,3-6H2,1-2H3/t15-/m1/s1
InChIKeyWRTZCCCOMNOONZ-OAHLLOKOSA-N
XLogP3.30
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one?
The IUPAC name of 4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one (CID 907360) is 4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one.
What is the SMILES notation for 4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one?
The canonical SMILES for 4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one is Cc1cc(=O)oc2c(C)c(O[C@@H]3CCCCC3=O)ccc12.
What is the InChIKey of 4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one?
The InChIKey is WRTZCCCOMNOONZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18O4/c1-10-9-16(19)21-17-11(2)14(8-7-12(10)17)20-15-6-4-3-5-13(15)18/h7-9,15H,3-6H2,1-2H3/t15-/m1/s1.
What are the key properties of 4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one?
4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one has a molecular weight of 286.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one is sourced from PubChem (CID 907360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).