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

C50H58O27 — CID 163030294

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

[2-[[6-[7-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163030294) has the molecular formula C50H58O27 and a molecular weight of 1090.99 g/mol. Its IUPAC name is [2-[[6-[7-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[6-[7-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163030294
• Molecular Formula: C50H58O27
• Molecular Weight: 1090.99 g/mol
• Exact Mass: 1090.32
• IUPAC Name: [2-[[6-[7-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)OC1C(C)OC(Oc2cc(O)c3c(=O)c(OC4OC(COC5OC(C)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C1O
• InChI: InChI=1S/C50H58O27/c1-18-32(57)44(76-48-39(64)36(61)33(58)28(16-51)73-48)46(75-30(56)13-6-21-4-9-23(53)10-5-21)50(68-18)67-17-29-34(59)37(62)40(65)49(74-29)77-45-35(60)31-26(55)14-25(15-27(31)72-43(45)22-7-11-24(54)12-8-22)71-47-41(66)38(63)42(19(2)69-47)70-20(3)52/h4-15,18-19,28-29,32-34,36-42,44,46-51,53-55,57-59,61-66H,16-17H2,1-3H3
• InChIKey: HIEBTZUBRZWMIR-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 419.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.99
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[6-[7-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 163030294) is [2-[[6-[7-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [2-[[6-[7-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)OC1C(C)OC(Oc2cc(O)c3c(=O)c(OC4OC(COC5OC(C)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C1O.

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

The InChIKey is HIEBTZUBRZWMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58O27/c1-18-32(57)44(76-48-39(64)36(61)33(58)28(16-51)73-48)46(75-30(56)13-6-21-4-9-23(53)10-5-21)50(68-18)67-17-29-34(59)37(62)40(65)49(74-29)77-45-35(60)31-26(55)14-25(15-27(31)72-43(45)22-7-11-24(54)12-8-22)71-47-41(66)38(63)42(19(2)69-47)70-20(3)52/h4-15,18-19,28-29,32-34,36-42,44,46-51,53-55,57-59,61-66H,16-17H2,1-3H3.

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

[2-[[6-[7-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1090.99 g/mol, XLogP of -2.53, 15 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-[7-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163030294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).