1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone

C21H20O7 — CID 72665317

IUPAC1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone
SMILESCC(=O)c1c(O)c2c(c(C(C)=O)c1O)OC(c1ccc3c(c1)OCO3)C(C)C2
InChIInChI=1S/C21H20O7/c1-9-6-13-18(24)16(10(2)22)19(25)17(11(3)23)21(13)28-20(9)12-4-5-14-15(7-12)27-8-26-14/h4-5,7,9,20,24-25H,6,8H2,1-3H3
InChIKeyGRBOKYFEUMOBNR-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.54
Rot. Bonds3

About 1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone

1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone (PubChem CID 72665317) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone.

Molecular Properties

Compound Name1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone
PubChem CID72665317
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone
SMILESCC(=O)c1c(O)c2c(c(C(C)=O)c1O)OC(c1ccc3c(c1)OCO3)C(C)C2
InChIInChI=1S/C21H20O7/c1-9-6-13-18(24)16(10(2)22)19(25)17(11(3)23)21(13)28-20(9)12-4-5-14-15(7-12)27-8-26-14/h4-5,7,9,20,24-25H,6,8H2,1-3H3
InChIKeyGRBOKYFEUMOBNR-UHFFFAOYSA-N
XLogP3.54
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde
CID 132564073
(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one
CID 723635
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 171115290
(2R,3R)-2-(1,3-benzodioxol-5-yl)-3,6-dimethyl-2,3-dihydro-1-benzofuran-5-ol
CID 101248077
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
CID 907479
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
CID 163006287
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
CID 13179341

Frequently Asked Questions

What is the IUPAC name of 1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone?
The IUPAC name of 1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone (CID 72665317) is 1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone.
What is the SMILES notation for 1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone?
The canonical SMILES for 1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone is CC(=O)c1c(O)c2c(c(C(C)=O)c1O)OC(c1ccc3c(c1)OCO3)C(C)C2.
What is the InChIKey of 1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone?
The InChIKey is GRBOKYFEUMOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-9-6-13-18(24)16(10(2)22)19(25)17(11(3)23)21(13)28-20(9)12-4-5-14-15(7-12)27-8-26-14/h4-5,7,9,20,24-25H,6,8H2,1-3H3.
What are the key properties of 1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone?
1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone has a molecular weight of 384.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone is sourced from PubChem (CID 72665317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).