(E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one

C21H24O9 — CID 24739711

About (E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one

(E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one (PubChem CID 24739711) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is (E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one
• PubChem CID: 24739711
• Molecular Formula: C21H24O9
• Molecular Weight: 420.41 g/mol
• Exact Mass: 420.14
• IUPAC Name: (E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(O)cc1)C1C=CC(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=CC1O
• InChI: InChI=1S/C21H24O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,14,16-23,25-28H,10H2/b8-3+/t14?,16?,17-,18+,19+,20-,21?/m1/s1
• InChIKey: UGXRGOISRRFJSP-RUPYEWGUSA-N
• XLogP: -0.78
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.41
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	6
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-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one (CID 24739711) is (E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)C1C=CC(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=CC1O.

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

The InChIKey is UGXRGOISRRFJSP-RUPYEWGUSA-N. The full InChI is InChI=1S/C21H24O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,14,16-23,25-28H,10H2/b8-3+/t14?,16?,17-,18+,19+,20-,21?/m1/s1.

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

(E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one has a molecular weight of 420.41 g/mol, XLogP of -0.78, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-hydroxyphenyl)-1-[6-hydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,4-dien-1-yl]prop-2-en-1-one is sourced from PubChem (CID 24739711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).