methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate

C24H26ClFO12 — CID 77245090

About methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate

methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate (PubChem CID 77245090) has the molecular formula C24H26ClFO12 and a molecular weight of 560.91 g/mol. Its IUPAC name is methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
• PubChem CID: 77245090
• Molecular Formula: C24H26ClFO12
• Molecular Weight: 560.91 g/mol
• Exact Mass: 560.11
• IUPAC Name: methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
• SMILES: COC(=O)C(=Cc1c(F)cccc1Cl)OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C24H26ClFO12/c1-11(27)33-10-19-20(34-12(2)28)21(35-13(3)29)22(36-14(4)30)24(38-19)37-18(23(31)32-5)9-15-16(25)7-6-8-17(15)26/h6-9,19-22,24H,10H2,1-5H3
• InChIKey: HIBKEQUCHYXAGS-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.91
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?

The IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate (CID 77245090) is methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate.

What is the SMILES notation for methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?

The canonical SMILES for methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate is COC(=O)C(=Cc1c(F)cccc1Cl)OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?

The InChIKey is HIBKEQUCHYXAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFO12/c1-11(27)33-10-19-20(34-12(2)28)21(35-13(3)29)22(36-14(4)30)24(38-19)37-18(23(31)32-5)9-15-16(25)7-6-8-17(15)26/h6-9,19-22,24H,10H2,1-5H3.

What are the key properties of methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate?

methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate has a molecular weight of 560.91 g/mol, XLogP of 2.09, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate is sourced from PubChem (CID 77245090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).