[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate

C31H54O16S — CID 59391705

About [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate

[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate (PubChem CID 59391705) has the molecular formula C31H54O16S and a molecular weight of 714.82 g/mol. Its IUPAC name is [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate.

Molecular Properties

• Compound Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate
• PubChem CID: 59391705
• Molecular Formula: C31H54O16S
• Molecular Weight: 714.82 g/mol
• Exact Mass: 714.31
• IUPAC Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate
• SMILES: CCCCCCCC(=O)OC1C(OC2OC(CO)C(O)C(O)C2OSOOO)OC(CO)C(O)C1OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CC
• InChI: InChI=1S/C31H54O16S/c1-6-8-9-10-11-12-22(34)42-28-26(43-29(38)19(5)14-18(4)13-17(3)7-2)24(36)21(16-33)41-31(28)44-30-27(45-48-47-46-39)25(37)23(35)20(15-32)40-30/h14,17-18,20-21,23-28,30-33,35-37,39H,6-13,15-16H2,1-5H3/b19-14+/t17-,18-,20?,21?,23?,24?,25?,26?,27?,28?,30?,31?/m0/s1
• InChIKey: ZDJVGXWSXLLONZ-CXQJVJGYSA-N
• XLogP: 2.09
• TPSA: 229.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.82
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate?

The IUPAC name of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate (CID 59391705) is [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate.

What is the SMILES notation for [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate?

The canonical SMILES for [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate is CCCCCCCC(=O)OC1C(OC2OC(CO)C(O)C(O)C2OSOOO)OC(CO)C(O)C1OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CC.

What is the InChIKey of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate?

The InChIKey is ZDJVGXWSXLLONZ-CXQJVJGYSA-N. The full InChI is InChI=1S/C31H54O16S/c1-6-8-9-10-11-12-22(34)42-28-26(43-29(38)19(5)14-18(4)13-17(3)7-2)24(36)21(16-33)41-31(28)44-30-27(45-48-47-46-39)25(37)23(35)20(15-32)40-30/h14,17-18,20-21,23-28,30-33,35-37,39H,6-13,15-16H2,1-5H3/b19-14+/t17-,18-,20?,21?,23?,24?,25?,26?,27?,28?,30?,31?/m0/s1.

What are the key properties of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate?

[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate has a molecular weight of 714.82 g/mol, XLogP of 2.09, 21 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S)-2,4,6-trimethyloct-2-enoate is sourced from PubChem (CID 59391705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).