7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one

C28H32O14 — CID 11628559

IUPAC7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1
InChIInChI=1S/C28H32O14/c1-36-14-5-3-13(4-6-14)16-9-38-17-8-19(18(37-2)7-15(17)21(16)30)41-26-24(33)23(32)22(31)20(42-26)10-39-27-25(34)28(35,11-29)12-40-27/h3-9,20,22-27,29,31-35H,10-12H2,1-2H3/t20-,22-,23+,24-,25+,26-,27-,28-/m1/s1
InChIKeyMZJUGRMCXKZMOG-QMVDJANMSA-N
MW592.55 g/mol
LogP-0.88
Rot. Bonds9

About 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one

7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one (PubChem CID 11628559) has the molecular formula C28H32O14 and a molecular weight of 592.55 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one
PubChem CID11628559
Molecular FormulaC28H32O14
Molecular Weight592.55 g/mol
Exact Mass592.18
IUPAC Name7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1
InChIInChI=1S/C28H32O14/c1-36-14-5-3-13(4-6-14)16-9-38-17-8-19(18(37-2)7-15(17)21(16)30)41-26-24(33)23(32)22(31)20(42-26)10-39-27-25(34)28(35,11-29)12-40-27/h3-9,20,22-27,29,31-35H,10-12H2,1-2H3/t20-,22-,23+,24-,25+,26-,27-,28-/m1/s1
InChIKeyMZJUGRMCXKZMOG-QMVDJANMSA-N
XLogP-0.88
TPSA206.97 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one with MolForge

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Related Compounds

7-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
CID 162992860
6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162891221
7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one
CID 163022881
6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 101449891
3-[4-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162941554
5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 154828490
7-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
CID 162931585
7-[(2R,3S,4R,5R,6S)-3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
CID 124903798
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162897033
3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124933264
3-(4-hydroxyphenyl)-6-methoxy-7-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 25320437
1-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone
CID 46883331

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one (CID 11628559) is 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1.
What is the InChIKey of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one?
The InChIKey is MZJUGRMCXKZMOG-QMVDJANMSA-N. The full InChI is InChI=1S/C28H32O14/c1-36-14-5-3-13(4-6-14)16-9-38-17-8-19(18(37-2)7-15(17)21(16)30)41-26-24(33)23(32)22(31)20(42-26)10-39-27-25(34)28(35,11-29)12-40-27/h3-9,20,22-27,29,31-35H,10-12H2,1-2H3/t20-,22-,23+,24-,25+,26-,27-,28-/m1/s1.
What are the key properties of 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one?
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one has a molecular weight of 592.55 g/mol, XLogP of -0.88, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 11628559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).