[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C38H40O19 — CID 10605358

About [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 10605358) has the molecular formula C38H40O19 and a molecular weight of 800.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 10605358
• Molecular Formula: C38H40O19
• Molecular Weight: 800.72 g/mol
• Exact Mass: 800.22
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](c4c(O)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-13-25-31(45)34(48)36(50)38(57-25)54-14-24-30(44)33(47)35(49)37(56-24)28-19(41)12-21-27(32(28)46)18(40)11-20(55-21)16-4-6-17(39)7-5-16/h3-12,24-25,30-31,33-39,41,43-50H,13-14H2,1-2H3/b8-3+/t24-,25-,30-,31-,33+,34+,35-,36-,37+,38-/m1/s1
• InChIKey: DULPORIHQOGXMJ-VFHIEQPNSA-N
• XLogP: -0.10
• TPSA: 304.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.72
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 10605358) is [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](c4c(O)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is DULPORIHQOGXMJ-VFHIEQPNSA-N. The full InChI is InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-13-25-31(45)34(48)36(50)38(57-25)54-14-24-30(44)33(47)35(49)37(56-24)28-19(41)12-21-27(32(28)46)18(40)11-20(55-21)16-4-6-17(39)7-5-16/h3-12,24-25,30-31,33-39,41,43-50H,13-14H2,1-2H3/b8-3+/t24-,25-,30-,31-,33+,34+,35-,36-,37+,38-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 800.72 g/mol, XLogP of -0.10, 11 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 10605358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).