(E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one

C45H52O23 — CID 90470084

About (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one

(E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one (PubChem CID 90470084) has the molecular formula C45H52O23 and a molecular weight of 960.89 g/mol. Its IUPAC name is (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one
• PubChem CID: 90470084
• Molecular Formula: C45H52O23
• Molecular Weight: 960.89 g/mol
• Exact Mass: 960.29
• IUPAC Name: (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one
• SMILES: COc1cc(/C=C/C(=O)C(O)[C@H]2OC(OC3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@](O)(C(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@]2(O)C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
• InChI: InChI=1S/C45H52O23/c1-60-25-13-21(14-26(61-2)35(25)52)7-10-24(48)34(51)41-45(59,33(50)12-9-23-17-29(64-5)37(54)30(18-23)65-6)44(58,32(49)11-8-22-15-27(62-3)36(53)28(16-22)63-4)40(57)42(66-41)68-43(20-47)39(56)38(55)31(19-46)67-43/h7-18,31,34,38-42,46-47,51-59H,19-20H2,1-6H3/b10-7+,11-8+,12-9+/t31-,34?,38-,39+,40+,41-,42?,43?,44-,45-/m1/s1
• InChIKey: ZXGCQBGZEYZELM-BLAPZCFISA-N
• XLogP: -1.27
• TPSA: 356.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.89
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one?

The IUPAC name of (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one (CID 90470084) is (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one.

What is the SMILES notation for (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one?

The canonical SMILES for (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one is COc1cc(/C=C/C(=O)C(O)[C@H]2OC(OC3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@](O)(C(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@]2(O)C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O.

What is the InChIKey of (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one?

The InChIKey is ZXGCQBGZEYZELM-BLAPZCFISA-N. The full InChI is InChI=1S/C45H52O23/c1-60-25-13-21(14-26(61-2)35(25)52)7-10-24(48)34(51)41-45(59,33(50)12-9-23-17-29(64-5)37(54)30(18-23)65-6)44(58,32(49)11-8-22-15-27(62-3)36(53)28(16-22)63-4)40(57)42(66-41)68-43(20-47)39(56)38(55)31(19-46)67-43/h7-18,31,34,38-42,46-47,51-59H,19-20H2,1-6H3/b10-7+,11-8+,12-9+/t31-,34?,38-,39+,40+,41-,42?,43?,44-,45-/m1/s1.

What are the key properties of (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one?

(E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one has a molecular weight of 960.89 g/mol, XLogP of -1.27, 20 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2R,3R,4R,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-3,4-bis[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 90470084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).