5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one

C27H30O14 — CID 162934375

IUPAC5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
SMILESC[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4o3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16-,19-,20-,21+,22+,23-,24+,26+,27+/m1/s1
InChIKeyZIIBNXKQZAUBRD-IVIOCOLCSA-N
MW578.52 g/mol
LogP-1.41
Rot. Bonds5

About 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one

5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 162934375) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID162934375
Molecular FormulaC27H30O14
Molecular Weight578.52 g/mol
Exact Mass578.16
IUPAC Name5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
SMILESC[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4o3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16-,19-,20-,21+,22+,23-,24+,26+,27+/m1/s1
InChIKeyZIIBNXKQZAUBRD-IVIOCOLCSA-N
XLogP-1.41
TPSA239.97 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 5-1.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
CID 163003711
5-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163059734
5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 21161135
8-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 98072941
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162921450
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162956189
8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 74977691
5-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977520
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162834053
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 163034375
5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162911673
7-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162922000

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one (CID 162934375) is 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one is C[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4o3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
The InChIKey is ZIIBNXKQZAUBRD-IVIOCOLCSA-N. The full InChI is InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16-,19-,20-,21+,22+,23-,24+,26+,27+/m1/s1.
What are the key properties of 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one?
5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 578.52 g/mol, XLogP of -1.41, 5 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 162934375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).