[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate

C38H70O8 — CID 86628380

About [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate

[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate (PubChem CID 86628380) has the molecular formula C38H70O8 and a molecular weight of 654.97 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate
• PubChem CID: 86628380
• Molecular Formula: C38H70O8
• Molecular Weight: 654.97 g/mol
• Exact Mass: 654.51
• IUPAC Name: [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate
• SMILES: C/C=C/O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C38H70O8/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-34(40)46-37-36(35(41)33(31-39)45-38(37)44-29-7-3)43-30-28-32(42-4)26-24-22-11-9-6-2/h7,14-15,29,32-33,35-39,41H,5-6,8-13,16-28,30-31H2,1-4H3/b15-14-,29-7+/t32-,33-,35-,36+,37-,38+/m1/s1
• InChIKey: MMWCBGUXXAZWOX-XDSYLOFWSA-N
• XLogP: 8.71
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.97
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate (CID 86628380) is [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate is C/C=C/O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate?

The InChIKey is MMWCBGUXXAZWOX-XDSYLOFWSA-N. The full InChI is InChI=1S/C38H70O8/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-34(40)46-37-36(35(41)33(31-39)45-38(37)44-29-7-3)43-30-28-32(42-4)26-24-22-11-9-6-2/h7,14-15,29,32-33,35-39,41H,5-6,8-13,16-28,30-31H2,1-4H3/b15-14-,29-7+/t32-,33-,35-,36+,37-,38+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate?

[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate has a molecular weight of 654.97 g/mol, XLogP of 8.71, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 86628380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).