[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate

C43H78O8 — CID 99651746

About [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate (PubChem CID 99651746) has the molecular formula C43H78O8 and a molecular weight of 723.09 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate
• PubChem CID: 99651746
• Molecular Formula: C43H78O8
• Molecular Weight: 723.09 g/mol
• Exact Mass: 722.57
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(C)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(45)49-42-41(48)40(47)37(36-44)50-43(42,3)51-39(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,40-42,44,47-48H,4-17,22-36H2,1-3H3/b20-18-,21-19-/t37-,40-,41+,42-,43+/m1/s1
• InChIKey: VVSNTZYUCSVPIQ-LQZCHXNZSA-N
• XLogP: 10.35
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.09
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate (CID 99651746) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(C)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate?

The InChIKey is VVSNTZYUCSVPIQ-LQZCHXNZSA-N. The full InChI is InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(45)49-42-41(48)40(47)37(36-44)50-43(42,3)51-39(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,40-42,44,47-48H,4-17,22-36H2,1-3H3/b20-18-,21-19-/t37-,40-,41+,42-,43+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate?

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate has a molecular weight of 723.09 g/mol, XLogP of 10.35, 33 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 99651746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).