[(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C39H44O18 — CID 162830592

About [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 162830592) has the molecular formula C39H44O18 and a molecular weight of 800.76 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 162830592
• Molecular Formula: C39H44O18
• Molecular Weight: 800.76 g/mol
• Exact Mass: 800.25
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COC1=Cc2oc(-c3ccc(O)cc3)cc(=O)c2C[C@H]1[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@@H]1O[C@@H]1O[C@@H](COC(=O)C=Cc2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C39H44O18/c1-50-24-14-25-20(22(42)13-23(54-25)18-5-7-19(41)8-6-18)12-21(24)37-38(35(48)32(45)28(15-40)55-37)57-39-36(49)34(47)33(46)29(56-39)16-53-30(43)9-4-17-10-26(51-2)31(44)27(11-17)52-3/h4-11,13-14,21,28-29,32-41,44-49H,12,15-16H2,1-3H3/t21-,28-,29+,32-,33-,34+,35?,36-,37+,38+,39+/m1/s1
• InChIKey: CWJDZOMEXBVUKZ-CROBQRQMSA-N
• XLogP: -0.17
• TPSA: 273.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.76
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 162830592) is [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COC1=Cc2oc(-c3ccc(O)cc3)cc(=O)c2C[C@H]1[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@@H]1O[C@@H]1O[C@@H](COC(=O)C=Cc2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is CWJDZOMEXBVUKZ-CROBQRQMSA-N. The full InChI is InChI=1S/C39H44O18/c1-50-24-14-25-20(22(42)13-23(54-25)18-5-7-19(41)8-6-18)12-21(24)37-38(35(48)32(45)28(15-40)55-37)57-39-36(49)34(47)33(46)29(56-39)16-53-30(43)9-4-17-10-26(51-2)31(44)27(11-17)52-3/h4-11,13-14,21,28-29,32-41,44-49H,12,15-16H2,1-3H3/t21-,28-,29+,32-,33-,34+,35?,36-,37+,38+,39+/m1/s1.

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

[(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 800.76 g/mol, XLogP of -0.17, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(6S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162830592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).