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

C28H34O15 — CID 42607623

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

(E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (PubChem CID 42607623) has the molecular formula C28H34O15 and a molecular weight of 610.57 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• PubChem CID: 42607623
• Molecular Formula: C28H34O15
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.19
• IUPAC Name: (E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• SMILES: COc1cc(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc(O)c1C(=O)/C=C/c1ccc(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1
• InChI: InChI=1S/C28H34O15/c1-39-17-9-14(41-28-26(38)24(36)22(34)19(11-30)43-28)8-16(32)20(17)15(31)7-4-12-2-5-13(6-3-12)40-27-25(37)23(35)21(33)18(10-29)42-27/h2-9,18-19,21-30,32-38H,10-11H2,1H3/b7-4+/t18?,19?,21-,22-,23+,24+,25?,26?,27+,28+/m1/s1
• InChIKey: KTDKYPISSSYDJT-HDYNDPDLSA-N
• XLogP: -2.35
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	9
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 (E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (CID 42607623) is (E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is COc1cc(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc(O)c1C(=O)/C=C/c1ccc(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc1.

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

The InChIKey is KTDKYPISSSYDJT-HDYNDPDLSA-N. The full InChI is InChI=1S/C28H34O15/c1-39-17-9-14(41-28-26(38)24(36)22(34)19(11-30)43-28)8-16(32)20(17)15(31)7-4-12-2-5-13(6-3-12)40-27-25(37)23(35)21(33)18(10-29)42-27/h2-9,18-19,21-30,32-38H,10-11H2,1H3/b7-4+/t18?,19?,21-,22-,23+,24+,25?,26?,27+,28+/m1/s1.

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

(E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one has a molecular weight of 610.57 g/mol, XLogP of -2.35, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 42607623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).