[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

C37H44O17 — CID 86305791

About [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (PubChem CID 86305791) has the molecular formula C37H44O17 and a molecular weight of 760.74 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
• PubChem CID: 86305791
• Molecular Formula: C37H44O17
• Molecular Weight: 760.74 g/mol
• Exact Mass: 760.26
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
• SMILES: C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H]1O
• InChI: InChI=1S/C37H44O17/c1-5-37(4,48)12-6-7-16(2)34(47)53-32-25(41)17(3)49-36(30(32)46)50-20-13-21(40)24-22(14-20)51-31(18-8-10-19(39)11-9-18)33(27(24)43)54-35-29(45)28(44)26(42)23(15-38)52-35/h5,7-11,13-14,17,23,25-26,28-30,32,35-36,38-42,44-46,48H,1,6,12,15H2,2-4H3/b16-7+/t17-,23+,25-,26+,28-,29+,30+,32+,35-,36-,37?/m0/s1
• InChIKey: AOPMZSRCKVIWFY-HNNDKDRZSA-N
• XLogP: 0.47
• TPSA: 275.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.74
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The IUPAC name of [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (CID 86305791) is [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The InChIKey is AOPMZSRCKVIWFY-HNNDKDRZSA-N. The full InChI is InChI=1S/C37H44O17/c1-5-37(4,48)12-6-7-16(2)34(47)53-32-25(41)17(3)49-36(30(32)46)50-20-13-21(40)24-22(14-20)51-31(18-8-10-19(39)11-9-18)33(27(24)43)54-35-29(45)28(44)26(42)23(15-38)52-35/h5,7-11,13-14,17,23,25-26,28-30,32,35-36,38-42,44-46,48H,1,6,12,15H2,2-4H3/b16-7+/t17-,23+,25-,26+,28-,29+,30+,32+,35-,36-,37?/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?

[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate has a molecular weight of 760.74 g/mol, XLogP of 0.47, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 86305791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).