[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

C26H38O15 — CID 148638377

About [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 148638377) has the molecular formula C26H38O15 and a molecular weight of 590.58 g/mol. Its IUPAC name is [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 148638377
• Molecular Formula: C26H38O15
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.22
• IUPAC Name: [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CCC1OC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C
• InChI: InChI=1S/C26H38O15/c1-9-18-11(2)20(34-13(4)28)23(37-16(7)31)25(39-18)41-26-24(38-17(8)32)22(36-15(6)30)21(35-14(5)29)19(40-26)10-33-12(3)27/h11,18-26H,9-10H2,1-8H3/t11?,18?,19?,20?,21?,22?,23?,24-,25?,26?/m0/s1
• InChIKey: NJNHCMPMWSAXAG-AFWBCNCLSA-N
• XLogP: 0.72
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate (CID 148638377) is [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate is CCC1OC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1C.

What is the InChIKey of [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is NJNHCMPMWSAXAG-AFWBCNCLSA-N. The full InChI is InChI=1S/C26H38O15/c1-9-18-11(2)20(34-13(4)28)23(37-16(7)31)25(39-18)41-26-24(38-17(8)32)22(36-15(6)30)21(35-14(5)29)19(40-26)10-33-12(3)27/h11,18-26H,9-10H2,1-8H3/t11?,18?,19?,20?,21?,22?,23?,24-,25?,26?/m0/s1.

What are the key properties of [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate?

[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 590.58 g/mol, XLogP of 0.72, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 148638377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).