[3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C48H46O19 — CID 85185021

About [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 85185021) has the molecular formula C48H46O19 and a molecular weight of 926.88 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 85185021
• Molecular Formula: C48H46O19
• Molecular Weight: 926.88 g/mol
• Exact Mass: 926.26
• IUPAC Name: [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2(COC(=O)C=Cc3ccc(O)cc3)OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O
• InChI: InChI=1S/C48H46O19/c49-32-13-1-28(2-14-32)9-21-38(53)61-25-36-42(57)44(59)45(60)47(64-36)67-48(27-63-40(55)23-11-30-5-17-34(51)18-6-30)46(65-41(56)24-12-31-7-19-35(52)20-8-31)43(58)37(66-48)26-62-39(54)22-10-29-3-15-33(50)16-4-29/h1-24,36-37,42-47,49-52,57-60H,25-27H2
• InChIKey: LASRUWWGXJZXLW-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 294.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.88
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 85185021) is [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2(COC(=O)C=Cc3ccc(O)cc3)OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is LASRUWWGXJZXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O19/c49-32-13-1-28(2-14-32)9-21-38(53)61-25-36-42(57)44(59)45(60)47(64-36)67-48(27-63-40(55)23-11-30-5-17-34(51)18-6-30)46(65-41(56)24-12-31-7-19-35(52)20-8-31)43(58)37(66-48)26-62-39(54)22-10-29-3-15-33(50)16-4-29/h1-24,36-37,42-47,49-52,57-60H,25-27H2.

What are the key properties of [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 926.88 g/mol, XLogP of 2.48, 17 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,5-bis[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 85185021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).