3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one

C25H26O10 — CID 7154958

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one
SMILESCc1oc2cc(OC[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26O10/c1-12-21(13-2-5-16-18(8-13)32-7-6-31-16)22(27)15-4-3-14(9-17(15)34-12)33-11-20-24(29)25(30)23(28)19(10-26)35-20/h2-5,8-9,19-20,23-26,28-30H,6-7,10-11H2,1H3/t19-,20+,23+,24+,25+/m0/s1
InChIKeyAPLRWPJJNHDILM-CSTDLZQWSA-N
MW486.47 g/mol
LogP0.76
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one (PubChem CID 7154958) has the molecular formula C25H26O10 and a molecular weight of 486.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one
PubChem CID7154958
Molecular FormulaC25H26O10
Molecular Weight486.47 g/mol
Exact Mass486.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one
SMILESCc1oc2cc(OC[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26O10/c1-12-21(13-2-5-16-18(8-13)32-7-6-31-16)22(27)15-4-3-14(9-17(15)34-12)33-11-20-24(29)25(30)23(28)19(10-26)35-20/h2-5,8-9,19-20,23-26,28-30H,6-7,10-11H2,1H3/t19-,20+,23+,24+,25+/m0/s1
InChIKeyAPLRWPJJNHDILM-CSTDLZQWSA-N
XLogP0.76
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 6572659
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124712031
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
CID 58913613
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] pyrrolidin-1-ium-2-carboxylate
CID 3825117
2-methyl-3-pyridin-2-yl-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124896821
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate
CID 984042
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2322884
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2830452
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6579000
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 1050259
8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 984023
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid
CID 124903389

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one (CID 7154958) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one is Cc1oc2cc(OC[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one?
The InChIKey is APLRWPJJNHDILM-CSTDLZQWSA-N. The full InChI is InChI=1S/C25H26O10/c1-12-21(13-2-5-16-18(8-13)32-7-6-31-16)22(27)15-4-3-14(9-17(15)34-12)33-11-20-24(29)25(30)23(28)19(10-26)35-20/h2-5,8-9,19-20,23-26,28-30H,6-7,10-11H2,1H3/t19-,20+,23+,24+,25+/m0/s1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one has a molecular weight of 486.47 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one is sourced from PubChem (CID 7154958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).