3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C28H32O15 — CID 91398831

About 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 91398831) has the molecular formula C28H32O15 and a molecular weight of 608.55 g/mol. Its IUPAC name is 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• PubChem CID: 91398831
• Molecular Formula: C28H32O15
• Molecular Weight: 608.55 g/mol
• Exact Mass: 608.17
• IUPAC Name: 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES: CC1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)OC(CO[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C28H32O15/c1-10-19(33)21(35)17(9-39-28-24(38)23(37)20(34)16(8-29)41-28)42-27(10)43-26-22(36)18-14(32)6-13(31)7-15(18)40-25(26)11-2-4-12(30)5-3-11/h2-7,10,16-17,19-21,23-24,27-35,37-38H,8-9H2,1H3/t10?,16?,17?,19-,20+,21+,23+,24?,27-,28+/m0/s1
• InChIKey: DPTULOTVELPPME-VEDLVEDOSA-N
• XLogP: -1.15
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• 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	-1.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The IUPAC name of 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 91398831) is 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

What is the SMILES notation for 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The canonical SMILES for 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is CC1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)OC(CO[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)[C@@H](O)[C@H]1O.

What is the InChIKey of 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

The InChIKey is DPTULOTVELPPME-VEDLVEDOSA-N. The full InChI is InChI=1S/C28H32O15/c1-10-19(33)21(35)17(9-39-28-24(38)23(37)20(34)16(8-29)41-28)42-27(10)43-26-22(36)18-14(32)6-13(31)7-15(18)40-25(26)11-2-4-12(30)5-3-11/h2-7,10,16-17,19-21,23-24,27-35,37-38H,8-9H2,1H3/t10?,16?,17?,19-,20+,21+,23+,24?,27-,28+/m0/s1.

What are the key properties of 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?

3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 608.55 g/mol, XLogP of -1.15, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,4S,5S)-4,5-dihydroxy-3-methyl-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 91398831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).