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

C43H78O8 — CID 73415942

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

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate (PubChem CID 73415942) has the molecular formula C43H78O8 and a molecular weight of 723.09 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
• PubChem CID: 73415942
• Molecular Formula: C43H78O8
• Molecular Weight: 723.09 g/mol
• Exact Mass: 722.57
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C43H78O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(44)49-36-37-40(46)41(47)42(43(48-3)50-37)51-39(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,40-43,46-47H,4-17,22-36H2,1-3H3/b20-18-,21-19-/t37-,40-,41+,42-,43+/m1/s1
• InChIKey: GCHVTEWZZDWDIA-LQZCHXNZSA-N
• XLogP: 10.61
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.09
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
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 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate (CID 73415942) is [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate.

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

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

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

The InChIKey is GCHVTEWZZDWDIA-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(44)49-36-37-40(46)41(47)42(43(48-3)50-37)51-39(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,40-43,46-47H,4-17,22-36H2,1-3H3/b20-18-,21-19-/t37-,40-,41+,42-,43+/m1/s1.

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

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 723.09 g/mol, XLogP of 10.61, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 73415942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).