7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C16H18O3 — CID 76845683

IUPAC7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(c3ccccc3)=COC2C1
InChIInChI=1S/C16H18O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3
InChIKeyPMRMFDAUECNCGO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.81
Rot. Bonds2

About 7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 76845683) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID76845683
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOC1CCC2C(=O)C(c3ccccc3)=COC2C1
InChIInChI=1S/C16H18O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3
InChIKeyPMRMFDAUECNCGO-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 76845683) is 7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is COC1CCC2C(=O)C(c3ccccc3)=COC2C1.
What is the InChIKey of 7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is PMRMFDAUECNCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3.
What are the key properties of 7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 258.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 76845683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).