[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C42H46O22 — CID 131753148

About [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 131753148) has the molecular formula C42H46O22 and a molecular weight of 902.81 g/mol. Its IUPAC name is [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 131753148
• Molecular Formula: C42H46O22
• Molecular Weight: 902.81 g/mol
• Exact Mass: 902.25
• IUPAC Name: [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C42H46O22/c1-16-28(49)32(53)35(56)40(57-16)64-39-34(55)30(51)25(15-44)61-42(39)63-37-31(52)27-22(47)12-21(13-23(27)59-36(37)18-5-9-20(46)10-6-18)58-41-38(33(54)29(50)24(14-43)60-41)62-26(48)11-4-17-2-7-19(45)8-3-17/h2-13,16,24-25,28-30,32-35,38-47,49-51,53-56H,14-15H2,1H3/b11-4+
• InChIKey: UDSPVVBVMAWQTL-NYYWCZLTSA-N
• XLogP: -1.95
• TPSA: 354.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.81
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 131753148) is [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is UDSPVVBVMAWQTL-NYYWCZLTSA-N. The full InChI is InChI=1S/C42H46O22/c1-16-28(49)32(53)35(56)40(57-16)64-39-34(55)30(51)25(15-44)61-42(39)63-37-31(52)27-22(47)12-21(13-23(27)59-36(37)18-5-9-20(46)10-6-18)58-41-38(33(54)29(50)24(14-43)60-41)62-26(48)11-4-17-2-7-19(45)8-3-17/h2-13,16,24-25,28-30,32-35,38-47,49-51,53-56H,14-15H2,1H3/b11-4+.

What are the key properties of [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 902.81 g/mol, XLogP of -1.95, 12 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 131753148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).