(2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one

C36H32O15 — CID 163022039

About (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one

(2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one (PubChem CID 163022039) has the molecular formula C36H32O15 and a molecular weight of 704.64 g/mol. Its IUPAC name is (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one
• PubChem CID: 163022039
• Molecular Formula: C36H32O15
• Molecular Weight: 704.64 g/mol
• Exact Mass: 704.17
• IUPAC Name: (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one
• SMILES: O=C1C[C@@H](c2ccc(Oc3c(O)c(C(=O)C=Cc4ccc(O)cc4)c(O)c([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c3O)cc2)Oc2cc(O)cc(O)c21
• InChI: InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/t23-,25-,29-,33+,34+,35+/m0/s1
• InChIKey: QAYDNOZSJGIPSH-MKVFSVDZSA-N
• XLogP: 2.83
• TPSA: 264.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.64
LogP ≤ 5	2.83
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 (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one (CID 163022039) is (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one is O=C1C[C@@H](c2ccc(Oc3c(O)c(C(=O)C=Cc4ccc(O)cc4)c(O)c([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c3O)cc2)Oc2cc(O)cc(O)c21.

What is the InChIKey of (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one?

The InChIKey is QAYDNOZSJGIPSH-MKVFSVDZSA-N. The full InChI is InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/t23-,25-,29-,33+,34+,35+/m0/s1.

What are the key properties of (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one?

(2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 704.64 g/mol, XLogP of 2.83, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5,7-dihydroxy-2-[4-[2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163022039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).