[(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate

C20H36O12 — CID 71751287

About [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate

[(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate (PubChem CID 71751287) has the molecular formula C20H36O12 and a molecular weight of 468.50 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
• PubChem CID: 71751287
• Molecular Formula: C20H36O12
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.22
• IUPAC Name: [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
• SMILES: CCCCCCCC(=O)OCC1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12?,14-,15+,16+,17?,18?,19-,20+/m1/s1
• InChIKey: WSRKPJOHKUHAFB-FHVXDEKHSA-N
• XLogP: -2.48
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	468.50
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate?

The IUPAC name of [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate (CID 71751287) is [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate.

What is the SMILES notation for [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate?

The canonical SMILES for [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate is CCCCCCCC(=O)OCC1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate?

The InChIKey is WSRKPJOHKUHAFB-FHVXDEKHSA-N. The full InChI is InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12?,14-,15+,16+,17?,18?,19-,20+/m1/s1.

What are the key properties of [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate?

[(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate has a molecular weight of 468.50 g/mol, XLogP of -2.48, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate is sourced from PubChem (CID 71751287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).