6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid

C36H52O20S2 — CID 73056879

About 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid

6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid (PubChem CID 73056879) has the molecular formula C36H52O20S2 and a molecular weight of 868.93 g/mol. Its IUPAC name is 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid.

Molecular Properties

• Compound Name: 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid
• PubChem CID: 73056879
• Molecular Formula: C36H52O20S2
• Molecular Weight: 868.93 g/mol
• Exact Mass: 868.25
• IUPAC Name: 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](SCCC(CCCCC(=O)O)S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C36H52O20S2/c1-17(37)47-15-26-29(49-19(3)39)31(51-21(5)41)33(53-23(7)43)35(55-26)57-14-13-25(11-9-10-12-28(45)46)58-36-34(54-24(8)44)32(52-22(6)42)30(50-20(4)40)27(56-36)16-48-18(2)38/h25-27,29-36H,9-16H2,1-8H3,(H,45,46)/t25?,26-,27-,29-,30-,31+,32+,33-,34-,35+,36+/m1/s1
• InChIKey: NDCLLDRNNYVJFK-CKNFJXPHSA-N
• XLogP: 2.02
• TPSA: 266.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.93
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid?

The IUPAC name of 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid (CID 73056879) is 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid.

What is the SMILES notation for 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid?

The canonical SMILES for 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid is CC(=O)OC[C@H]1O[C@@H](SCCC(CCCCC(=O)O)S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid?

The InChIKey is NDCLLDRNNYVJFK-CKNFJXPHSA-N. The full InChI is InChI=1S/C36H52O20S2/c1-17(37)47-15-26-29(49-19(3)39)31(51-21(5)41)33(53-23(7)43)35(55-26)57-14-13-25(11-9-10-12-28(45)46)58-36-34(54-24(8)44)32(52-22(6)42)30(50-20(4)40)27(56-36)16-48-18(2)38/h25-27,29-36H,9-16H2,1-8H3,(H,45,46)/t25?,26-,27-,29-,30-,31+,32+,33-,34-,35+,36+/m1/s1.

What are the key properties of 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid?

6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid has a molecular weight of 868.93 g/mol, XLogP of 2.02, 21 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-bis[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl]octanoic acid is sourced from PubChem (CID 73056879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).