2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone

C22H24O10 — CID 4001266

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O
InChIInChI=1S/C22H24O10/c23-10-18-19(26)20(27)21(28)22(32-18)31-12-2-3-13(15(25)9-12)14(24)7-11-1-4-16-17(8-11)30-6-5-29-16/h1-4,8-9,18-23,25-28H,5-7,10H2
InChIKeyBSVUHHMBULUEFH-UHFFFAOYSA-N
MW448.42 g/mol
LogP-0.23
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone (PubChem CID 4001266) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
PubChem CID4001266
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O
InChIInChI=1S/C22H24O10/c23-10-18-19(26)20(27)21(28)22(32-18)31-12-2-3-13(15(25)9-12)14(24)7-11-1-4-16-17(8-11)30-6-5-29-16/h1-4,8-9,18-23,25-28H,5-7,10H2
InChIKeyBSVUHHMBULUEFH-UHFFFAOYSA-N
XLogP-0.23
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone with MolForge

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Related Compounds

1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
CID 7514105
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 157364076
[3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 3803425
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 95370725
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 95370724
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid
CID 906124
(2S,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871534
propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54084062
1-(3-chlorophenyl)-3-[2-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propane-1,3-dione
CID 52918131
butyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54392356
(E)-1-[2-hydroxy-4-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607522
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162993473

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone (CID 4001266) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone is O=C(Cc1ccc2c(c1)OCCO2)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone?
The InChIKey is BSVUHHMBULUEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O10/c23-10-18-19(26)20(27)21(28)22(32-18)31-12-2-3-13(15(25)9-12)14(24)7-11-1-4-16-17(8-11)30-6-5-29-16/h1-4,8-9,18-23,25-28H,5-7,10H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone has a molecular weight of 448.42 g/mol, XLogP of -0.23, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone is sourced from PubChem (CID 4001266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).