5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C25H30O13 — CID 18597682

About 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 18597682) has the molecular formula C25H30O13 and a molecular weight of 538.50 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• PubChem CID: 18597682
• Molecular Formula: C25H30O13
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.17
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES: C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C25H30O13/c1-9(26)18(30)19(31)21(33)24-22(34)20(32)23(35)25(38-24)36-12-6-13(28)17-14(29)8-15(37-16(17)7-12)10-2-4-11(27)5-3-10/h2-7,9,15,18-28,30-35H,8H2,1H3/t9-,15?,18-,19+,20+,21-,22+,23-,24-,25?/m1/s1
• InChIKey: SPCBWDIWPAULLI-BKBPJRNKSA-N
• XLogP: -1.55
• TPSA: 226.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 18597682) is 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one is C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

The InChIKey is SPCBWDIWPAULLI-BKBPJRNKSA-N. The full InChI is InChI=1S/C25H30O13/c1-9(26)18(30)19(31)21(33)24-22(34)20(32)23(35)25(38-24)36-12-6-13(28)17-14(29)8-15(37-16(17)7-12)10-2-4-11(27)5-3-10/h2-7,9,15,18-28,30-35H,8H2,1H3/t9-,15?,18-,19+,20+,21-,22+,23-,24-,25?/m1/s1.

What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 538.50 g/mol, XLogP of -1.55, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R)-1,2,3,4-tetrahydroxypentyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 18597682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).