(E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one

C27H34O9 — CID 50942028

About (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one

(E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one (PubChem CID 50942028) has the molecular formula C27H34O9 and a molecular weight of 502.56 g/mol. Its IUPAC name is (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one
• PubChem CID: 50942028
• Molecular Formula: C27H34O9
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.22
• IUPAC Name: (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one
• SMILES: COc1cc(OC)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1C(=O)/C=C/c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H34O9/c1-14(2)16-9-6-15(7-10-16)8-11-17(29)21-18(33-3)12-19(34-4)22(26(21)35-5)27-25(32)24(31)23(30)20(13-28)36-27/h6-12,14,20,23-25,27-28,30-32H,13H2,1-5H3/b11-8+/t20-,23-,24+,25-,27+/m1/s1
• InChIKey: XWFOTDNBYMMFJA-WHAZABQWSA-N
• XLogP: 2.25
• TPSA: 134.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one (CID 50942028) is (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one is COc1cc(OC)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1C(=O)/C=C/c1ccc(C(C)C)cc1.

What is the InChIKey of (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one?

The InChIKey is XWFOTDNBYMMFJA-WHAZABQWSA-N. The full InChI is InChI=1S/C27H34O9/c1-14(2)16-9-6-15(7-10-16)8-11-17(29)21-18(33-3)12-19(34-4)22(26(21)35-5)27-25(32)24(31)23(30)20(13-28)36-27/h6-12,14,20,23-25,27-28,30-32H,13H2,1-5H3/b11-8+/t20-,23-,24+,25-,27+/m1/s1.

What are the key properties of (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one?

(E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one has a molecular weight of 502.56 g/mol, XLogP of 2.25, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-propan-2-ylphenyl)-1-[2,4,6-trimethoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 50942028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).