methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C26H34O14 — CID 123340357

About methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 123340357) has the molecular formula C26H34O14 and a molecular weight of 570.54 g/mol. Its IUPAC name is methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 123340357
• Molecular Formula: C26H34O14
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.19
• IUPAC Name: methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: C#CCCC(=O)CC1C(OC(C)=O)CC(OC(C)=O)(C(=O)OC)OC1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
• InChI: InChI=1S/C26H34O14/c1-8-9-10-19(32)11-20-21(36-15(3)28)12-26(25(33)34-7,39-18(6)31)40-23(20)24(38-17(5)30)22(37-16(4)29)13-35-14(2)27/h1,20-24H,9-13H2,2-7H3/t20?,21?,22-,23?,24-,26?/m1/s1
• InChIKey: SMJUUCLRJIJJQJ-ZUIZPCKMSA-N
• XLogP: 0.55
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 123340357) is methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is C#CCCC(=O)CC1C(OC(C)=O)CC(OC(C)=O)(C(=O)OC)OC1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.

What is the InChIKey of methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is SMJUUCLRJIJJQJ-ZUIZPCKMSA-N. The full InChI is InChI=1S/C26H34O14/c1-8-9-10-19(32)11-20-21(36-15(3)28)12-26(25(33)34-7,39-18(6)31)40-23(20)24(38-17(5)30)22(37-16(4)29)13-35-14(2)27/h1,20-24H,9-13H2,2-7H3/t20?,21?,22-,23?,24-,26?/m1/s1.

What are the key properties of methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 570.54 g/mol, XLogP of 0.55, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 123340357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).