[(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C51H50O21 — CID 163093211

About [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163093211) has the molecular formula C51H50O21 and a molecular weight of 998.94 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163093211
• Molecular Formula: C51H50O21
• Molecular Weight: 998.94 g/mol
• Exact Mass: 998.28
• IUPAC Name: [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C\C(=O)OC[C@H]2O[C@@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H](OC(C)=O)[C@@H](O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C51H50O21/c1-29(52)68-48-47(63)45(61)39(26-65-42(58)23-13-33-9-20-37(56)38(25-33)64-2)69-50(48)72-51(28-67-43(59)22-11-31-5-16-35(54)17-6-31)49(70-44(60)24-12-32-7-18-36(55)19-8-32)46(62)40(71-51)27-66-41(57)21-10-30-3-14-34(53)15-4-30/h3-25,39-40,45-50,53-56,61-63H,26-28H2,1-2H3/b21-10+,22-11+,23-13-,24-12+/t39-,40-,45-,46-,47+,48-,49+,50+,51+/m1/s1
• InChIKey: RNXDQKHOEWIRNH-SNHOXKKMSA-N
• XLogP: 3.06
• TPSA: 310.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.94
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163093211) is [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(/C=C\C(=O)OC[C@H]2O[C@@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H](OC(C)=O)[C@@H](O)[C@@H]2O)ccc1O.

What is the InChIKey of [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is RNXDQKHOEWIRNH-SNHOXKKMSA-N. The full InChI is InChI=1S/C51H50O21/c1-29(52)68-48-47(63)45(61)39(26-65-42(58)23-13-33-9-20-37(56)38(25-33)64-2)69-50(48)72-51(28-67-43(59)22-11-31-5-16-35(54)17-6-31)49(70-44(60)24-12-32-7-18-36(55)19-8-32)46(62)40(71-51)27-66-41(57)21-10-30-3-14-34(53)15-4-30/h3-25,39-40,45-50,53-56,61-63H,26-28H2,1-2H3/b21-10+,22-11+,23-13-,24-12+/t39-,40-,45-,46-,47+,48-,49+,50+,51+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 998.94 g/mol, XLogP of 3.06, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163093211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).