3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C22H22O12 — CID 162845922

IUPAC3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3c(=O)c2O)ccc1O
InChIInChI=1S/C22H22O12/c1-31-11-4-8(2-3-10(11)25)21-19(29)17(27)15-12(32-21)5-9(24)6-13(15)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18-,20+,22+/m0/s1
InChIKeySEWSFPXRFAJLGT-KNZPIVNISA-N
MW478.41 g/mol
LogP-0.24
Rot. Bonds5

About 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162845922) has the molecular formula C22H22O12 and a molecular weight of 478.41 g/mol. Its IUPAC name is 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID162845922
Molecular FormulaC22H22O12
Molecular Weight478.41 g/mol
Exact Mass478.11
IUPAC Name3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3c(=O)c2O)ccc1O
InChIInChI=1S/C22H22O12/c1-31-11-4-8(2-3-10(11)25)21-19(29)17(27)15-12(32-21)5-9(24)6-13(15)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18-,20+,22+/m0/s1
InChIKeySEWSFPXRFAJLGT-KNZPIVNISA-N
XLogP-0.24
TPSA199.51 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.41
LogP ≤ 5-0.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 72551449
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
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162818285
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163026779
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 122213617
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 51402821
3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
CID 74978504
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 22524457
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102154362

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162845922) is 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc(-c2oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3c(=O)c2O)ccc1O.
What is the InChIKey of 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is SEWSFPXRFAJLGT-KNZPIVNISA-N. The full InChI is InChI=1S/C22H22O12/c1-31-11-4-8(2-3-10(11)25)21-19(29)17(27)15-12(32-21)5-9(24)6-13(15)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18-,20+,22+/m0/s1.
What are the key properties of 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 478.41 g/mol, XLogP of -0.24, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162845922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).