[4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C27H34O16 — CID 78120110

About [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 78120110) has the molecular formula C27H34O16 and a molecular weight of 614.55 g/mol. Its IUPAC name is [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 78120110
• Molecular Formula: C27H34O16
• Molecular Weight: 614.55 g/mol
• Exact Mass: 614.18
• IUPAC Name: [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)OCC1OC(OC2(CO)OC(CO)C(OC(C)=O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(OC(C)=O)C1O
• InChI: InChI=1S/C27H34O16/c1-13(30)37-11-19-21(35)24(39-15(3)32)22(36)26(40-19)43-27(12-29)25(23(38-14(2)31)18(10-28)42-27)41-20(34)9-6-16-4-7-17(33)8-5-16/h4-9,18-19,21-26,28-29,33,35-36H,10-12H2,1-3H3
• InChIKey: LWXVBUJABPIXCP-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 234.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.55
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 78120110) is [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)OCC1OC(OC2(CO)OC(CO)C(OC(C)=O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(OC(C)=O)C1O.

What is the InChIKey of [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is LWXVBUJABPIXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O16/c1-13(30)37-11-19-21(35)24(39-15(3)32)22(36)26(40-19)43-27(12-29)25(23(38-14(2)31)18(10-28)42-27)41-20(34)9-6-16-4-7-17(33)8-5-16/h4-9,18-19,21-26,28-29,33,35-36H,10-12H2,1-3H3.

What are the key properties of [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 614.55 g/mol, XLogP of -1.71, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-2-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 78120110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).