[(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate

C39H70O10 — CID 68954363

About [(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate

[(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate (PubChem CID 68954363) has the molecular formula C39H70O10 and a molecular weight of 698.98 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate
• PubChem CID: 68954363
• Molecular Formula: C39H70O10
• Molecular Weight: 698.98 g/mol
• Exact Mass: 698.50
• IUPAC Name: [(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate
• SMILES: C=CCOC(=O)OC[C@H]1OC(O)[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCC)[C@@H](OCC[C@@H](CCCCCCC)OC)[C@@H]1O
• InChI: InChI=1S/C39H70O10/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-34(40)49-37-36(45-30-28-32(44-4)26-24-22-11-9-6-2)35(41)33(48-38(37)42)31-47-39(43)46-29-7-3/h7,14-15,32-33,35-38,41-42H,3,5-6,8-13,16-31H2,1-2,4H3/b15-14-/t32-,33-,35-,36+,37-,38?/m1/s1
• InChIKey: CHZVIPDXJKANKN-RUEOHOIFSA-N
• XLogP: 8.50
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.98
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate (CID 68954363) is [(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate.

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

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

What is the InChIKey of [(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate?

The InChIKey is CHZVIPDXJKANKN-RUEOHOIFSA-N. The full InChI is InChI=1S/C39H70O10/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-34(40)49-37-36(45-30-28-32(44-4)26-24-22-11-9-6-2)35(41)33(48-38(37)42)31-47-39(43)46-29-7-3/h7,14-15,32-33,35-38,41-42H,3,5-6,8-13,16-31H2,1-2,4H3/b15-14-/t32-,33-,35-,36+,37-,38?/m1/s1.

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

[(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate has a molecular weight of 698.98 g/mol, XLogP of 8.50, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 68954363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).