3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one

C27H34O15 — CID 102039297

About 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one

3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one (PubChem CID 102039297) has the molecular formula C27H34O15 and a molecular weight of 598.55 g/mol. Its IUPAC name is 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
• PubChem CID: 102039297
• Molecular Formula: C27H34O15
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.19
• IUPAC Name: 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
• SMILES: O=C(CCc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)c1c(O)cc(O)cc1O
• InChI: InChI=1S/C27H34O15/c28-7-16-20(35)22(37)24(39)26(41-16)11-3-9(1-2-13(31)18-14(32)5-10(30)6-15(18)33)4-12(19(11)34)27-25(40)23(38)21(36)17(8-29)42-27/h3-6,16-17,20-30,32-40H,1-2,7-8H2/t16-,17-,20-,21-,22+,23+,24-,25?,26+,27+/m1/s1
• InChIKey: HAUHITBXUOXVFH-XOTDAPSYSA-N
• XLogP: -2.65
• TPSA: 278.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?

The IUPAC name of 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one (CID 102039297) is 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one.

What is the SMILES notation for 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?

The canonical SMILES for 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one is O=C(CCc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)c1c(O)cc(O)cc1O.

What is the InChIKey of 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?

The InChIKey is HAUHITBXUOXVFH-XOTDAPSYSA-N. The full InChI is InChI=1S/C27H34O15/c28-7-16-20(35)22(37)24(39)26(41-16)11-3-9(1-2-13(31)18-14(32)5-10(30)6-15(18)33)4-12(19(11)34)27-25(40)23(38)21(36)17(8-29)42-27/h3-6,16-17,20-30,32-40H,1-2,7-8H2/t16-,17-,20-,21-,22+,23+,24-,25?,26+,27+/m1/s1.

What are the key properties of 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?

3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one has a molecular weight of 598.55 g/mol, XLogP of -2.65, 8 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one is sourced from PubChem (CID 102039297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).