5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one

C27H30O15 — CID 101429606

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one (PubChem CID 101429606) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
• PubChem CID: 101429606
• Molecular Formula: C27H30O15
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.16
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
• SMILES: C[C@@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)cc4)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H30O15/c1-8-15(30)19(34)21(36)26(38-8)41-24-12(29)7-13-14(17(24)32)18(33)25(23(40-13)10-3-5-11(28)6-4-10)42-27-22(37)20(35)16(31)9(2)39-27/h3-9,15-16,19-22,26-32,34-37H,1-2H3/t8-,9-,15-,16-,19+,20+,21+,22+,26-,27-/m0/s1
• InChIKey: OOFVFWHTAHKVEN-MQJVURLCSA-N
• XLogP: -1.01
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one (CID 101429606) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one.

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

The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one is C[C@@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)cc4)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is OOFVFWHTAHKVEN-MQJVURLCSA-N. The full InChI is InChI=1S/C27H30O15/c1-8-15(30)19(34)21(36)26(38-8)41-24-12(29)7-13-14(17(24)32)18(33)25(23(40-13)10-3-5-11(28)6-4-10)42-27-22(37)20(35)16(31)9(2)39-27/h3-9,15-16,19-22,26-32,34-37H,1-2H3/t8-,9-,15-,16-,19+,20+,21+,22+,26-,27-/m0/s1.

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

5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one has a molecular weight of 594.52 g/mol, XLogP of -1.01, 5 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one is sourced from PubChem (CID 101429606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).