6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one

C28H32O15 — CID 15837140

About 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one

6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one (PubChem CID 15837140) has the molecular formula C28H32O15 and a molecular weight of 608.55 g/mol. Its IUPAC name is 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one.

Molecular Properties

• Compound Name: 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one
• PubChem CID: 15837140
• Molecular Formula: C28H32O15
• Molecular Weight: 608.55 g/mol
• Exact Mass: 608.17
• IUPAC Name: 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one
• SMILES: COc1c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
• InChI: InChI=1S/C28H32O15/c1-38-21-17(19(34)16-13(32)7-14(41-22(16)25(21)39-2)11-3-5-12(31)6-4-11)23-24(20(35)18(33)15(8-29)42-23)43-27-26(36)28(37,9-30)10-40-27/h3-7,15,18,20,23-24,26-27,29-31,33-37H,8-10H2,1-2H3/t15-,18+,20+,23+,24+,26+,27+,28-/m1/s1
• InChIKey: WRJOTXXNFMIKBB-RGLVAYEQSA-N
• XLogP: -1.13
• TPSA: 238.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.55
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one?

The IUPAC name of 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one (CID 15837140) is 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one.

What is the SMILES notation for 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one?

The canonical SMILES for 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one is COc1c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC.

What is the InChIKey of 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one?

The InChIKey is WRJOTXXNFMIKBB-RGLVAYEQSA-N. The full InChI is InChI=1S/C28H32O15/c1-38-21-17(19(34)16-13(32)7-14(41-22(16)25(21)39-2)11-3-5-12(31)6-4-11)23-24(20(35)18(33)15(8-29)42-23)43-27-26(36)28(37,9-30)10-40-27/h3-7,15,18,20,23-24,26-27,29-31,33-37H,8-10H2,1-2H3/t15-,18+,20+,23+,24+,26+,27+,28-/m1/s1.

What are the key properties of 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one?

6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one has a molecular weight of 608.55 g/mol, XLogP of -1.13, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one is sourced from PubChem (CID 15837140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).