[(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C46H56O24 — CID 162953075

About [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 162953075) has the molecular formula C46H56O24 and a molecular weight of 992.93 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 162953075
• Molecular Formula: C46H56O24
• Molecular Weight: 992.93 g/mol
• Exact Mass: 992.32
• IUPAC Name: [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O[C@@H]3[C@@H]4C=CO[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1
• InChI: InChI=1S/C46H56O24/c1-19-38(66-29(52)12-6-20-3-8-22(60-2)9-4-20)40(68-43-35(57)34(56)32(54)27(65-43)17-62-28(51)11-7-21-5-10-24(49)25(50)15-21)37(59)45(63-19)67-39-23-13-14-61-42(30(23)46(18-48)41(39)70-46)69-44-36(58)33(55)31(53)26(16-47)64-44/h3-15,19,23,26-27,30-45,47-50,53-59H,16-18H2,1-2H3/b11-7+,12-6+/t19-,23+,26+,27-,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43-,44+,45+,46+/m0/s1
• InChIKey: GHRKEJJYQIVRKU-OMKTWYOMSA-N
• XLogP: -2.97
• TPSA: 361.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.93
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 162953075) is [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O[C@@H]3[C@@H]4C=CO[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1.

What is the InChIKey of [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is GHRKEJJYQIVRKU-OMKTWYOMSA-N. The full InChI is InChI=1S/C46H56O24/c1-19-38(66-29(52)12-6-20-3-8-22(60-2)9-4-20)40(68-43-35(57)34(56)32(54)27(65-43)17-62-28(51)11-7-21-5-10-24(49)25(50)15-21)37(59)45(63-19)67-39-23-13-14-61-42(30(23)46(18-48)41(39)70-46)69-44-36(58)33(55)31(53)26(16-47)64-44/h3-15,19,23,26-27,30-45,47-50,53-59H,16-18H2,1-2H3/b11-7+,12-6+/t19-,23+,26+,27-,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43-,44+,45+,46+/m0/s1.

What are the key properties of [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

[(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 992.93 g/mol, XLogP of -2.97, 16 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-4-[(2S,3S,4R,5R,6S)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[[(1S,2S,4S,5R,6R,10S)-2-(hydroxymethyl)-10-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162953075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).