(2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

C27H32O13 — CID 162901945

IUPAC(2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H32O13/c1-10-20(31)21(32)23(34)27(36-10)40-25-11(2)37-26(24(35)22(25)33)38-14-7-15(29)19-16(30)9-17(39-18(19)8-14)12-3-5-13(28)6-4-12/h3-8,10-11,17,20-29,31-35H,9H2,1-2H3/t10-,11-,17-,20-,21+,22-,23+,24+,25-,26-,27-/m0/s1
InChIKeyGMODIFKFVPHXSZ-SMDKYWQWSA-N
MW564.54 g/mol
LogP-0.14
Rot. Bonds5

About (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

(2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162901945) has the molecular formula C27H32O13 and a molecular weight of 564.54 g/mol. Its IUPAC name is (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID162901945
Molecular FormulaC27H32O13
Molecular Weight564.54 g/mol
Exact Mass564.18
IUPAC Name(2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H32O13/c1-10-20(31)21(32)23(34)27(36-10)40-25-11(2)37-26(24(35)22(25)33)38-14-7-15(29)19-16(30)9-17(39-18(19)8-14)12-3-5-13(28)6-4-12/h3-8,10-11,17,20-29,31-35H,9H2,1-2H3/t10-,11-,17-,20-,21+,22-,23+,24+,25-,26-,27-/m0/s1
InChIKeyGMODIFKFVPHXSZ-SMDKYWQWSA-N
XLogP-0.14
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 5-0.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
CID 14353939
7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 140886577
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 138106989
(2S)-7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 129010093
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 42607917
7-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162873746
(2R)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887350
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 98072755
(2S)-5,7-dihydroxy-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 42607919
(2S)-7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162844356
3-[[3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 74819370
(2S)-7-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 124809267

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (CID 162901945) is (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is GMODIFKFVPHXSZ-SMDKYWQWSA-N. The full InChI is InChI=1S/C27H32O13/c1-10-20(31)21(32)23(34)27(36-10)40-25-11(2)37-26(24(35)22(25)33)38-14-7-15(29)19-16(30)9-17(39-18(19)8-14)12-3-5-13(28)6-4-12/h3-8,10-11,17,20-29,31-35H,9H2,1-2H3/t10-,11-,17-,20-,21+,22-,23+,24+,25-,26-,27-/m0/s1.
What are the key properties of (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 564.54 g/mol, XLogP of -0.14, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162901945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).