[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C38H42O18 — CID 162881554

About [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162881554) has the molecular formula C38H42O18 and a molecular weight of 786.74 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162881554
• Molecular Formula: C38H42O18
• Molecular Weight: 786.74 g/mol
• Exact Mass: 786.24
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H42O18/c1-18-31(47)32(48)33(49)38(53-18)56-36-34(50)37(51-13-12-21-4-9-24(41)27(44)16-21)54-28(17-52-29(45)10-5-19-2-7-22(39)25(42)14-19)35(36)55-30(46)11-6-20-3-8-23(40)26(43)15-20/h2-11,14-16,18,28,31-44,47-50H,12-13,17H2,1H3/t18-,28+,31-,32+,33+,34+,35+,36+,37+,38+/m0/s1
• InChIKey: RYLPFCXBODDDGD-OCIIDPFOSA-N
• XLogP: 0.66
• TPSA: 291.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.74
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162881554) is [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is RYLPFCXBODDDGD-OCIIDPFOSA-N. The full InChI is InChI=1S/C38H42O18/c1-18-31(47)32(48)33(49)38(53-18)56-36-34(50)37(51-13-12-21-4-9-24(41)27(44)16-21)54-28(17-52-29(45)10-5-19-2-7-22(39)25(42)14-19)35(36)55-30(46)11-6-20-3-8-23(40)26(43)15-20/h2-11,14-16,18,28,31-44,47-50H,12-13,17H2,1H3/t18-,28+,31-,32+,33+,34+,35+,36+,37+,38+/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 786.74 g/mol, XLogP of 0.66, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162881554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).