[4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C48H56O25 — CID 73122850

About [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 73122850) has the molecular formula C48H56O25 and a molecular weight of 1032.95 g/mol. Its IUPAC name is [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 73122850
• Molecular Formula: C48H56O25
• Molecular Weight: 1032.95 g/mol
• Exact Mass: 1032.31
• IUPAC Name: [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O
• InChI: InChI=1S/C48H56O25/c1-17-30(53)34(57)37(60)45(65-17)64-16-27-42(71-28(52)13-6-20-4-9-22(49)10-5-20)40(63)44(73-47-39(62)36(59)32(55)19(3)67-47)48(70-27)72-43-33(56)29-25(51)14-24(68-46-38(61)35(58)31(54)18(2)66-46)15-26(29)69-41(43)21-7-11-23(50)12-8-21/h4-15,17-19,27,30-32,34-40,42,44-51,53-55,57-63H,16H2,1-3H3
• InChIKey: VSRCKKDSEHQLHW-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 393.34 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.95
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 73122850) is [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O.

What is the InChIKey of [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is VSRCKKDSEHQLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56O25/c1-17-30(53)34(57)37(60)45(65-17)64-16-27-42(71-28(52)13-6-20-4-9-22(49)10-5-20)40(63)44(73-47-39(62)36(59)32(55)19(3)67-47)48(70-27)72-43-33(56)29-25(51)14-24(68-46-38(61)35(58)31(54)18(2)66-46)15-26(29)69-41(43)21-7-11-23(50)12-8-21/h4-15,17-19,27,30-32,34-40,42,44-51,53-55,57-63H,16H2,1-3H3.

What are the key properties of [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1032.95 g/mol, XLogP of -2.07, 13 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 73122850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).