3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C23H22O12 — CID 85260953

IUPAC3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3c(=O)c2O)cc2c1OCO2
InChIInChI=1S/C23H22O12/c1-30-13-4-9(5-14-22(13)32-8-31-14)21-19(28)16(25)11-3-2-10(6-12(11)34-21)33-23-20(29)18(27)17(26)15(7-24)35-23/h2-6,15,17-18,20,23-24,26-29H,7-8H2,1H3
InChIKeyFHBQRFOFZLGUSR-UHFFFAOYSA-N
MW490.42 g/mol
LogP0.08
Rot. Bonds5

About 3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 85260953) has the molecular formula C23H22O12 and a molecular weight of 490.42 g/mol. Its IUPAC name is 3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID85260953
Molecular FormulaC23H22O12
Molecular Weight490.42 g/mol
Exact Mass490.11
IUPAC Name3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3c(=O)c2O)cc2c1OCO2
InChIInChI=1S/C23H22O12/c1-30-13-4-9(5-14-22(13)32-8-31-14)21-19(28)16(25)11-3-2-10(6-12(11)34-21)33-23-20(29)18(27)17(26)15(7-24)35-23/h2-6,15,17-18,20,23-24,26-29H,7-8H2,1H3
InChIKeyFHBQRFOFZLGUSR-UHFFFAOYSA-N
XLogP0.08
TPSA177.51 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 74977975
3-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162943452
7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 10907103
3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 53349496
(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699969
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 165074173
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 162916810
3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 10807373
(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871480
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162943322
3,5-dihydroxy-8-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163022864
7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one
CID 163105694

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 85260953) is 3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3c(=O)c2O)cc2c1OCO2.
What is the InChIKey of 3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is FHBQRFOFZLGUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O12/c1-30-13-4-9(5-14-22(13)32-8-31-14)21-19(28)16(25)11-3-2-10(6-12(11)34-21)33-23-20(29)18(27)17(26)15(7-24)35-23/h2-6,15,17-18,20,23-24,26-29H,7-8H2,1H3.
What are the key properties of 3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 490.42 g/mol, XLogP of 0.08, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 85260953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).