3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C28H32O13 — CID 132526855

IUPAC3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESCO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)cc2)[C@@H]1O
InChIInChI=1S/C28H32O13/c1-11-20(30)23(33)24(34)27(38-11)41-15-8-17(29)19-18(9-15)37-10-16(22(19)32)13-4-6-14(7-5-13)40-28-25(35)26(36-3)21(31)12(2)39-28/h4-12,20-21,23-31,33-35H,1-3H3/t11-,12-,20-,21-,23+,24+,25+,26+,27-,28-/m0/s1
InChIKeyAYFWOOISEFXNET-CPTQJYPJSA-N
MW576.55 g/mol
LogP0.23
Rot. Bonds6

About 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 132526855) has the molecular formula C28H32O13 and a molecular weight of 576.55 g/mol. Its IUPAC name is 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
PubChem CID132526855
Molecular FormulaC28H32O13
Molecular Weight576.55 g/mol
Exact Mass576.18
IUPAC Name3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILESCO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)cc2)[C@@H]1O
InChIInChI=1S/C28H32O13/c1-11-20(30)23(33)24(34)27(38-11)41-15-8-17(29)19-18(9-15)37-10-16(22(19)32)13-4-6-14(7-5-13)40-28-25(35)26(36-3)21(31)12(2)39-28/h4-12,20-21,23-31,33-35H,1-3H3/t11-,12-,20-,21-,23+,24+,25+,26+,27-,28-/m0/s1
InChIKeyAYFWOOISEFXNET-CPTQJYPJSA-N
XLogP0.23
TPSA197.74 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

3-[4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163189377
5-hydroxy-3-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163095603
7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one
CID 163121762
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7067374
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 90064063
3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162969270
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 141346577
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521847
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 15940724
7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 69163428
7-ethoxy-5-hydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 99975686
5,7-dihydroxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 40782074

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The IUPAC name of 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 132526855) is 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The canonical SMILES for 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)cc2)[C@@H]1O.
What is the InChIKey of 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
The InChIKey is AYFWOOISEFXNET-CPTQJYPJSA-N. The full InChI is InChI=1S/C28H32O13/c1-11-20(30)23(33)24(34)27(38-11)41-15-8-17(29)19-18(9-15)37-10-16(22(19)32)13-4-6-14(7-5-13)40-28-25(35)26(36-3)21(31)12(2)39-28/h4-12,20-21,23-31,33-35H,1-3H3/t11-,12-,20-,21-,23+,24+,25+,26+,27-,28-/m0/s1.
What are the key properties of 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?
3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 576.55 g/mol, XLogP of 0.23, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 132526855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).