7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C17H20O4 — CID 71651228

IUPAC7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(C2=COC3CC(OC)CCC3C2=O)cc1
InChIInChI=1S/C17H20O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-6,10,13-14,16H,7-9H2,1-2H3
InChIKeyPYZCBDVVONTJLB-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.82
Rot. Bonds3

About 7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 71651228) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID71651228
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(C2=COC3CC(OC)CCC3C2=O)cc1
InChIInChI=1S/C17H20O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-6,10,13-14,16H,7-9H2,1-2H3
InChIKeyPYZCBDVVONTJLB-UHFFFAOYSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 71651228) is 7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccc(C2=COC3CC(OC)CCC3C2=O)cc1.
What is the InChIKey of 7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is PYZCBDVVONTJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-6,10,13-14,16H,7-9H2,1-2H3.
What are the key properties of 7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 288.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 71651228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).