5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

C29H34O15 — CID 124899911

IUPAC5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3c(OC)c(OC)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)c3c2=O)cc1
InChIInChI=1S/C29H34O15/c1-37-13-6-4-12(5-7-13)14-10-40-26-19(20(14)32)16(8-17(38-2)25(26)39-3)42-29-27(23(35)22(34)18(9-30)43-29)44-28-24(36)21(33)15(31)11-41-28/h4-8,10,15,18,21-24,27-31,33-36H,9,11H2,1-3H3/t15-,18+,21+,22+,23-,24+,27+,28+,29+/m1/s1
InChIKeyNGUSMSQYMDPBGF-IXUDUJJCSA-N
MW622.58 g/mol
LogP-0.87
Rot. Bonds9

About 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one (PubChem CID 124899911) has the molecular formula C29H34O15 and a molecular weight of 622.58 g/mol. Its IUPAC name is 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
PubChem CID124899911
Molecular FormulaC29H34O15
Molecular Weight622.58 g/mol
Exact Mass622.19
IUPAC Name5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3c(OC)c(OC)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)c3c2=O)cc1
InChIInChI=1S/C29H34O15/c1-37-13-6-4-12(5-7-13)14-10-40-26-19(20(14)32)16(8-17(38-2)25(26)39-3)42-29-27(23(35)22(34)18(9-30)43-29)44-28-24(36)21(33)15(31)11-41-28/h4-8,10,15,18,21-24,27-31,33-36H,9,11H2,1-3H3/t15-,18+,21+,22+,23-,24+,27+,28+,29+/m1/s1
InChIKeyNGUSMSQYMDPBGF-IXUDUJJCSA-N
XLogP-0.87
TPSA216.20 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one with MolForge

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Related Compounds

5-hydroxy-6,7-dimethoxy-3-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004933
5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004931
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
7-[(2R,3S,4R,5R,6S)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 162962308
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162860048
6-methoxy-3-(4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxychromen-4-one
CID 163185974
5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 6708795
6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 162967847
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one (CID 124899911) is 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2coc3c(OC)c(OC)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)c3c2=O)cc1.
What is the InChIKey of 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one?
The InChIKey is NGUSMSQYMDPBGF-IXUDUJJCSA-N. The full InChI is InChI=1S/C29H34O15/c1-37-13-6-4-12(5-7-13)14-10-40-26-19(20(14)32)16(8-17(38-2)25(26)39-3)42-29-27(23(35)22(34)18(9-30)43-29)44-28-24(36)21(33)15(31)11-41-28/h4-8,10,15,18,21-24,27-31,33-36H,9,11H2,1-3H3/t15-,18+,21+,22+,23-,24+,27+,28+,29+/m1/s1.
What are the key properties of 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one?
5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one has a molecular weight of 622.58 g/mol, XLogP of -0.87, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 124899911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).