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

C28H32O15 — CID 162913917

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

3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one (PubChem CID 162913917) has the molecular formula C28H32O15 and a molecular weight of 608.55 g/mol. Its IUPAC name is 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one.

Molecular Properties

• Compound Name: 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one
• PubChem CID: 162913917
• Molecular Formula: C28H32O15
• Molecular Weight: 608.55 g/mol
• Exact Mass: 608.17
• IUPAC Name: 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one
• SMILES: COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(-c3cccc(O)c3)oc2c1
• InChI: InChI=1S/C28H32O15/c1-10-18(32)21(35)23(37)27(39-10)43-26-22(36)19(33)16(9-29)41-28(26)42-25-20(34)17-14(31)7-13(38-2)8-15(17)40-24(25)11-4-3-5-12(30)6-11/h3-8,10,16,18-19,21-23,26-33,35-37H,9H2,1-2H3/t10-,16-,18+,19-,21+,22+,23+,26+,27+,28+/m1/s1
• InChIKey: LPYHOLYKNPJPJD-CPSPCGCZSA-N
• XLogP: -1.09
• TPSA: 238.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.55
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one?

The IUPAC name of 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one (CID 162913917) is 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one.

What is the SMILES notation for 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one?

The canonical SMILES for 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one is COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)c(-c3cccc(O)c3)oc2c1.

What is the InChIKey of 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one?

The InChIKey is LPYHOLYKNPJPJD-CPSPCGCZSA-N. The full InChI is InChI=1S/C28H32O15/c1-10-18(32)21(35)23(37)27(39-10)43-26-22(36)19(33)16(9-29)41-28(26)42-25-20(34)17-14(31)7-13(38-2)8-15(17)40-24(25)11-4-3-5-12(30)6-11/h3-8,10,16,18-19,21-23,26-33,35-37H,9H2,1-2H3/t10-,16-,18+,19-,21+,22+,23+,26+,27+,28+/m1/s1.

What are the key properties of 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one?

3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one has a molecular weight of 608.55 g/mol, XLogP of -1.09, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxyphenyl)-7-methoxychromen-4-one is sourced from PubChem (CID 162913917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).