3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C20H24O5 — CID 78209350

IUPAC3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESC=C(C)COC1CCC2C(=O)C(Oc3ccc(OC)cc3)=COC2C1
InChIInChI=1S/C20H24O5/c1-13(2)11-23-16-8-9-17-18(10-16)24-12-19(20(17)21)25-15-6-4-14(22-3)5-7-15/h4-7,12,16-18H,1,8-11H2,2-3H3
InChIKeyRSCSWMBTZHXEKQ-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.64
Rot. Bonds6

About 3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78209350) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78209350
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESC=C(C)COC1CCC2C(=O)C(Oc3ccc(OC)cc3)=COC2C1
InChIInChI=1S/C20H24O5/c1-13(2)11-23-16-8-9-17-18(10-16)24-12-19(20(17)21)25-15-6-4-14(22-3)5-7-15/h4-7,12,16-18H,1,8-11H2,2-3H3
InChIKeyRSCSWMBTZHXEKQ-UHFFFAOYSA-N
XLogP3.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78209350) is 3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is C=C(C)COC1CCC2C(=O)C(Oc3ccc(OC)cc3)=COC2C1.
What is the InChIKey of 3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is RSCSWMBTZHXEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-13(2)11-23-16-8-9-17-18(10-16)24-12-19(20(17)21)25-15-6-4-14(22-3)5-7-15/h4-7,12,16-18H,1,8-11H2,2-3H3.
What are the key properties of 3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 344.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78209350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).