5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one

C28H32O16 — CID 162936738

IUPAC5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@]2([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C28H32O16/c1-40-12-4-2-10(3-5-12)24-25(20(35)17-13(32)6-11(31)7-14(17)41-24)44-28(26(39)22(37)19(34)16(9-30)43-28)27-23(38)21(36)18(33)15(8-29)42-27/h2-7,15-16,18-19,21-23,26-27,29-34,36-39H,8-9H2,1H3/t15-,16-,18+,19-,21+,22-,23-,26-,27-,28-/m0/s1
InChIKeyOOCOEINDIRAZFU-FVYYOXJESA-N
MW624.55 g/mol
LogP-2.73
Rot. Bonds7

About 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one

5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one (PubChem CID 162936738) has the molecular formula C28H32O16 and a molecular weight of 624.55 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one
PubChem CID162936738
Molecular FormulaC28H32O16
Molecular Weight624.55 g/mol
Exact Mass624.17
IUPAC Name5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@]2([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C28H32O16/c1-40-12-4-2-10(3-5-12)24-25(20(35)17-13(32)6-11(31)7-14(17)41-24)44-28(26(39)22(37)19(34)16(9-30)43-28)27-23(38)21(36)18(33)15(8-29)42-27/h2-7,15-16,18-19,21-23,26-27,29-34,36-39H,8-9H2,1H3/t15-,16-,18+,19-,21+,22-,23-,26-,27-,28-/m0/s1
InChIKeyOOCOEINDIRAZFU-FVYYOXJESA-N
XLogP-2.73
TPSA269.43 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 5-2.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one with MolForge

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Related Compounds

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one
CID 163031781
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978374
5-hydroxy-3-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14334856
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-methyl-2-[3,4,5-trihydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxan-2-yl]oxychromen-4-one
CID 162879365
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162887572
5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5492406
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162898506
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 72551446
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521834

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one (CID 162936738) is 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one is COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@]2([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one?
The InChIKey is OOCOEINDIRAZFU-FVYYOXJESA-N. The full InChI is InChI=1S/C28H32O16/c1-40-12-4-2-10(3-5-12)24-25(20(35)17-13(32)6-11(31)7-14(17)41-24)44-28(26(39)22(37)19(34)16(9-30)43-28)27-23(38)21(36)18(33)15(8-29)42-27/h2-7,15-16,18-19,21-23,26-27,29-34,36-39H,8-9H2,1H3/t15-,16-,18+,19-,21+,22-,23-,26-,27-,28-/m0/s1.
What are the key properties of 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one?
5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one has a molecular weight of 624.55 g/mol, XLogP of -2.73, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162936738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).