[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate

C18H16O6 — CID 171115290

IUPAC[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCC(=O)OC1Cc2ccc(O)cc2OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O6/c1-10(19)23-17-6-11-2-4-13(20)8-15(11)24-18(17)12-3-5-14-16(7-12)22-9-21-14/h2-5,7-8,17-18,20H,6,9H2,1H3
InChIKeyUUMHAACJEBWYRD-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.73
Rot. Bonds2

About [2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate

[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 171115290) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID171115290
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCC(=O)OC1Cc2ccc(O)cc2OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O6/c1-10(19)23-17-6-11-2-4-13(20)8-15(11)24-18(17)12-3-5-14-16(7-12)22-9-21-14/h2-5,7-8,17-18,20H,6,9H2,1H3
InChIKeyUUMHAACJEBWYRD-UHFFFAOYSA-N
XLogP2.73
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162892908
[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 23241616
(2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 163024349
[(2R,3R)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10756490
[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10882910
2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 171665791
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 59086273
1,3-benzodioxol-5-ol;methane
CID 68940822
(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one
CID 723635
[(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 25133183
1,3-benzodioxol-5-ol;formic acid
CID 22468167
1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone
CID 72665317

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate (CID 171115290) is [2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate is CC(=O)OC1Cc2ccc(O)cc2OC1c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is UUMHAACJEBWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-10(19)23-17-6-11-2-4-13(20)8-15(11)24-18(17)12-3-5-14-16(7-12)22-9-21-14/h2-5,7-8,17-18,20H,6,9H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate?
[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 328.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 171115290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).