(2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one

C26H30O13 — CID 162907921

IUPAC(2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)cc(O)c21
InChIInChI=1S/C26H30O13/c27-9-18-21(32)22(33)24(39-25-23(34)20(31)15(30)10-35-25)26(38-18)36-12-6-13(28)19-14(29)8-16(37-17(19)7-12)11-4-2-1-3-5-11/h1-7,15-16,18,20-28,30-34H,8-10H2/t15-,16-,18+,20-,21+,22+,23-,24+,25-,26+/m0/s1
InChIKeyMWXORMKINOZEQF-NODLMCMNSA-N
MW550.51 g/mol
LogP-1.26
Rot. Bonds6

About (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one

(2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 162907921) has the molecular formula C26H30O13 and a molecular weight of 550.51 g/mol. Its IUPAC name is (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID162907921
Molecular FormulaC26H30O13
Molecular Weight550.51 g/mol
Exact Mass550.17
IUPAC Name(2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)cc(O)c21
InChIInChI=1S/C26H30O13/c27-9-18-21(32)22(33)24(39-25-23(34)20(31)15(30)10-35-25)26(38-18)36-12-6-13(28)19-14(29)8-16(37-17(19)7-12)11-4-2-1-3-5-11/h1-7,15-16,18,20-28,30-34H,8-10H2/t15-,16-,18+,20-,21+,22+,23-,24+,25-,26+/m0/s1
InChIKeyMWXORMKINOZEQF-NODLMCMNSA-N
XLogP-1.26
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 5-1.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

5-hydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 91538397
(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-[(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
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
(2S)-5-hydroxy-7-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
CID 102252326
(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
(2R)-7-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 162980325
7-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 171363756
(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
[3,4-dihydroxy-6-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 74819353
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 5319853

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one (CID 162907921) is (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one is O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)cc(O)c21.
What is the InChIKey of (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is MWXORMKINOZEQF-NODLMCMNSA-N. The full InChI is InChI=1S/C26H30O13/c27-9-18-21(32)22(33)24(39-25-23(34)20(31)15(30)10-35-25)26(38-18)36-12-6-13(28)19-14(29)8-16(37-17(19)7-12)11-4-2-1-3-5-11/h1-7,15-16,18,20-28,30-34H,8-10H2/t15-,16-,18+,20-,21+,22+,23-,24+,25-,26+/m0/s1.
What are the key properties of (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one?
(2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 550.51 g/mol, XLogP of -1.26, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162907921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).