2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C27H30O13 — CID 163093519

IUPAC2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H30O13/c1-11-20(30)22(32)24(34)26(37-11)36-10-19-21(31)23(33)25(35)27(40-19)38-14-6-7-15-16(29)9-17(39-18(15)8-14)12-2-4-13(28)5-3-12/h2-9,11,19-28,30-35H,10H2,1H3/t11-,19+,20-,21+,22-,23-,24-,25+,26+,27+/m0/s1
InChIKeyVKIXHBBLGJKSAO-ADYWKQOVSA-N
MW562.52 g/mol
LogP-0.80
Rot. Bonds6

About 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 163093519) has the molecular formula C27H30O13 and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID163093519
Molecular FormulaC27H30O13
Molecular Weight562.52 g/mol
Exact Mass562.17
IUPAC Name2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H30O13/c1-11-20(30)22(32)24(34)26(37-11)36-10-19-21(31)23(33)25(35)27(40-19)38-14-6-7-15-16(29)9-17(39-18(15)8-14)12-2-4-13(28)5-3-12/h2-9,11,19-28,30-35H,10H2,1H3/t11-,19+,20-,21+,22-,23-,24-,25+,26+,27+/m0/s1
InChIKeyVKIXHBBLGJKSAO-ADYWKQOVSA-N
XLogP-0.80
TPSA208.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 5-0.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 163011040
5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 14308521
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-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 78385181
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 102004832
2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162859648
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163029175
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977973
[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
CID 72769336
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107405
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163024871
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 70138760

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 163093519) is 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The InChIKey is VKIXHBBLGJKSAO-ADYWKQOVSA-N. The full InChI is InChI=1S/C27H30O13/c1-11-20(30)22(32)24(34)26(37-11)36-10-19-21(31)23(33)25(35)27(40-19)38-14-6-7-15-16(29)9-17(39-18(15)8-14)12-2-4-13(28)5-3-12/h2-9,11,19-28,30-35H,10H2,1H3/t11-,19+,20-,21+,22-,23-,24-,25+,26+,27+/m0/s1.
What are the key properties of 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 562.52 g/mol, XLogP of -0.80, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163093519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).