5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one

C28H34O15 — CID 132532244

About 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one (PubChem CID 132532244) has the molecular formula C28H34O15 and a molecular weight of 610.57 g/mol. Its IUPAC name is 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one
• PubChem CID: 132532244
• Molecular Formula: C28H34O15
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.19
• IUPAC Name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one
• SMILES: COc1ccc(C2Oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)C(O)[C@H]4O)cc(O)c3C(=O)C2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O
• InChI: InChI=1S/C28H34O15/c1-9-18(31)21(34)23(36)27(39-9)41-12-7-14(30)17-16(8-12)42-25(11-4-5-15(38-3)13(29)6-11)26(20(17)33)43-28-24(37)22(35)19(32)10(2)40-28/h4-10,18-19,21-32,34-37H,1-3H3/t9-,10-,18-,19-,21?,22+,23+,24+,25?,26?,27-,28-/m0/s1
• InChIKey: CEJHCEIINWFHNF-BGGKHXOISA-N
• XLogP: -1.16
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one (CID 132532244) is 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one.

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

The canonical SMILES for 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one is COc1ccc(C2Oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)C(O)[C@H]4O)cc(O)c3C(=O)C2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O.

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

The InChIKey is CEJHCEIINWFHNF-BGGKHXOISA-N. The full InChI is InChI=1S/C28H34O15/c1-9-18(31)21(34)23(36)27(39-9)41-12-7-14(30)17-16(8-12)42-25(11-4-5-15(38-3)13(29)6-11)26(20(17)33)43-28-24(37)22(35)19(32)10(2)40-28/h4-10,18-19,21-32,34-37H,1-3H3/t9-,10-,18-,19-,21?,22+,23+,24+,25?,26?,27-,28-/m0/s1.

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

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one has a molecular weight of 610.57 g/mol, XLogP of -1.16, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 132532244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).