(Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C27H32O15 — CID 177423068

About (Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 177423068) has the molecular formula C27H32O15 and a molecular weight of 596.54 g/mol. Its IUPAC name is (Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• PubChem CID: 177423068
• Molecular Formula: C27H32O15
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.17
• IUPAC Name: (Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES: O=C(/C=C\c1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H32O15/c28-9-17-20(33)22(35)24(37)26(41-17)39-13-7-15(32)19(14(31)6-3-11-1-4-12(30)5-2-11)16(8-13)40-27-25(38)23(36)21(34)18(10-29)42-27/h1-8,17-18,20-30,32-38H,9-10H2/b6-3-/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
• InChIKey: QTLVRDBUJNNTDS-SIUMOWSMSA-N
• XLogP: -2.65
• TPSA: 256.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 177423068) is (Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C\c1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is QTLVRDBUJNNTDS-SIUMOWSMSA-N. The full InChI is InChI=1S/C27H32O15/c28-9-17-20(33)22(35)24(37)26(41-17)39-13-7-15(32)19(14(31)6-3-11-1-4-12(30)5-2-11)16(8-13)40-27-25(38)23(36)21(34)18(10-29)42-27/h1-8,17-18,20-30,32-38H,9-10H2/b6-3-/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1.

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

(Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 596.54 g/mol, XLogP of -2.65, 9 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 177423068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).