2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one

C23H24O12 — CID 74977752

IUPAC2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C23H24O12/c1-31-15-3-9(13-7-12(27)18-11(26)5-10(25)6-14(18)33-13)4-16(32-2)22(15)35-23-21(30)20(29)19(28)17(8-24)34-23/h3-7,17,19-21,23-26,28-30H,8H2,1-2H3
InChIKeyNNPNGGZYCSGJIQ-UHFFFAOYSA-N
MW492.43 g/mol
LogP0.07
Rot. Bonds6

About 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one

2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one (PubChem CID 74977752) has the molecular formula C23H24O12 and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
PubChem CID74977752
Molecular FormulaC23H24O12
Molecular Weight492.43 g/mol
Exact Mass492.13
IUPAC Name2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C23H24O12/c1-31-15-3-9(13-7-12(27)18-11(26)5-10(25)6-14(18)33-13)4-16(32-2)22(15)35-23-21(30)20(29)19(28)17(8-24)34-23/h3-7,17,19-21,23-26,28-30H,8H2,1-2H3
InChIKeyNNPNGGZYCSGJIQ-UHFFFAOYSA-N
XLogP0.07
TPSA188.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.43
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one
CID 163044488
5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 163047085
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 166738228
bis(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one);tris(2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one)
CID 174399589
2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163044168
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118710991
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5319116
2-(3,5-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162914135
5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102481037
5,7-dihydroxy-2-[4-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one
CID 66546149
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?
The IUPAC name of 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one (CID 74977752) is 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?
The canonical SMILES for 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one is COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?
The InChIKey is NNPNGGZYCSGJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O12/c1-31-15-3-9(13-7-12(27)18-11(26)5-10(25)6-14(18)33-13)4-16(32-2)22(15)35-23-21(30)20(29)19(28)17(8-24)34-23/h3-7,17,19-21,23-26,28-30H,8H2,1-2H3.
What are the key properties of 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one?
2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 492.43 g/mol, XLogP of 0.07, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 74977752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).