3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one

C21H20O7 — CID 10762568

IUPAC3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one
SMILESCOC1=C(C(c2ccccc2OC)c2cc3c(cc2OC)OCO3)C(=O)OC1
InChIInChI=1S/C21H20O7/c1-23-14-7-5-4-6-12(14)19(20-18(25-3)10-26-21(20)22)13-8-16-17(28-11-27-16)9-15(13)24-2/h4-9,19H,10-11H2,1-3H3
InChIKeyXSQQLLJCHBUUHU-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.02
Rot. Bonds6

About 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one

3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one (PubChem CID 10762568) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one
PubChem CID10762568
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one
SMILESCOC1=C(C(c2ccccc2OC)c2cc3c(cc2OC)OCO3)C(=O)OC1
InChIInChI=1S/C21H20O7/c1-23-14-7-5-4-6-12(14)19(20-18(25-3)10-26-21(20)22)13-8-16-17(28-11-27-16)9-15(13)24-2/h4-9,19H,10-11H2,1-3H3
InChIKeyXSQQLLJCHBUUHU-UHFFFAOYSA-N
XLogP3.02
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one with MolForge

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Related Compounds

3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630
6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151970
5-[(2-methoxyphenyl)methoxy]-6-prop-2-enyl-1,3-benzodioxole
CID 139494892
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618984
5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole
CID 167679878
1,3-benzodioxol-5-yl-(2,5-dimethoxyphenyl)methanol
CID 61099714
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 63017209
4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one
CID 54687765
5-methoxy-6-methylsulfanyl-1,3-benzodioxole
CID 123594562
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxyphenyl)methanamine
CID 43186674

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one?
The IUPAC name of 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one (CID 10762568) is 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one.
What is the SMILES notation for 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one?
The canonical SMILES for 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one is COC1=C(C(c2ccccc2OC)c2cc3c(cc2OC)OCO3)C(=O)OC1.
What is the InChIKey of 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one?
The InChIKey is XSQQLLJCHBUUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-23-14-7-5-4-6-12(14)19(20-18(25-3)10-26-21(20)22)13-8-16-17(28-11-27-16)9-15(13)24-2/h4-9,19H,10-11H2,1-3H3.
What are the key properties of 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one?
3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one has a molecular weight of 384.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(6-methoxy-1,3-benzodioxol-5-yl)-(2-methoxyphenyl)methyl]-2H-furan-5-one is sourced from PubChem (CID 10762568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).