7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C22H22O10 — CID 177417287

IUPAC7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1c(O)cc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C22H22O10/c1-29-20-12(25)8-14(31-22-19(28)18(27)17(26)15(9-23)32-22)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-8,15,17-19,22-23,25-28H,9H2,1H3/t15-,17-,18+,19-,22?/m1/s1
InChIKeyDIRSNBJJSCNRKL-KLVRCBFASA-N
MW446.41 g/mol
LogP0.35
Rot. Bonds5

About 7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 177417287) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is 7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID177417287
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Name7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1c(O)cc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C22H22O10/c1-29-20-12(25)8-14(31-22-19(28)18(27)17(26)15(9-23)32-22)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-8,15,17-19,22-23,25-28H,9H2,1H3/t15-,17-,18+,19-,22?/m1/s1
InChIKeyDIRSNBJJSCNRKL-KLVRCBFASA-N
XLogP0.35
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

6-hydroxy-5-methoxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 10321335
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162855553
(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
CID 171395717
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
CID 125039156
5,7-dihydroxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5321896
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163018340
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 73157763
3-hydroxy-4,5-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 5316767
8-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 130234050
5,6-dihydroxy-2-phenyl-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 22855482
5,6-dihydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 623002
5,7-dihydroxy-6-methoxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163025590

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 177417287) is 7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1c(O)cc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of 7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is DIRSNBJJSCNRKL-KLVRCBFASA-N. The full InChI is InChI=1S/C22H22O10/c1-29-20-12(25)8-14(31-22-19(28)18(27)17(26)15(9-23)32-22)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-8,15,17-19,22-23,25-28H,9H2,1H3/t15-,17-,18+,19-,22?/m1/s1.
What are the key properties of 7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 446.41 g/mol, XLogP of 0.35, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 177417287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).