2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde

C19H16O7 — CID 132564073

IUPAC2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde
SMILESCC1Cc2c(O)c(C=O)c(O)c(C=O)c2OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16O7/c1-9-4-11-16(22)12(6-20)17(23)13(7-21)19(11)26-18(9)10-2-3-14-15(5-10)25-8-24-14/h2-3,5-7,9,18,22-23H,4,8H2,1H3
InChIKeyDJKNCQNBIPCQLP-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.76
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde

2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde (PubChem CID 132564073) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde
PubChem CID132564073
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde
SMILESCC1Cc2c(O)c(C=O)c(O)c(C=O)c2OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16O7/c1-9-4-11-16(22)12(6-20)17(23)13(7-21)19(11)26-18(9)10-2-3-14-15(5-10)25-8-24-14/h2-3,5-7,9,18,22-23H,4,8H2,1H3
InChIKeyDJKNCQNBIPCQLP-UHFFFAOYSA-N
XLogP2.76
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[8-acetyl-2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]ethanone
CID 72665317
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
(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)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one
CID 723635
methyl 2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
CID 163006287
[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 171115290
(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
CID 160618933
4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959
4-[(2S,3S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 122389430
(2R,3R)-2-(1,3-benzodioxol-5-yl)-3,6-dimethyl-2,3-dihydro-1-benzofuran-5-ol
CID 101248077
3-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 162885955

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde (CID 132564073) is 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde is CC1Cc2c(O)c(C=O)c(O)c(C=O)c2OC1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde?
The InChIKey is DJKNCQNBIPCQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-9-4-11-16(22)12(6-20)17(23)13(7-21)19(11)26-18(9)10-2-3-14-15(5-10)25-8-24-14/h2-3,5-7,9,18,22-23H,4,8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde?
2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde has a molecular weight of 356.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde is sourced from PubChem (CID 132564073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).