[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate

C28H50O12 — CID 67587968

About [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate (PubChem CID 67587968) has the molecular formula C28H50O12 and a molecular weight of 578.70 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
• PubChem CID: 67587968
• Molecular Formula: C28H50O12
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.33
• IUPAC Name: [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(31)37-18-28(26(36)23(33)20(17-30)39-28)40-27-25(35)24(34)22(32)19(16-29)38-27/h7-8,19-20,22-27,29-30,32-36H,2-6,9-18H2,1H3/b8-7-/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1
• InChIKey: UXCQRCQNFKHKGP-HCXQKTIESA-N
• XLogP: 0.41
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate?

The IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate (CID 67587968) is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate.

What is the SMILES notation for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate?

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

What is the InChIKey of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate?

The InChIKey is UXCQRCQNFKHKGP-HCXQKTIESA-N. The full InChI is InChI=1S/C28H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(31)37-18-28(26(36)23(33)20(17-30)39-28)40-27-25(35)24(34)22(32)19(16-29)38-27/h7-8,19-20,22-27,29-30,32-36H,2-6,9-18H2,1H3/b8-7-/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1.

What are the key properties of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate?

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate has a molecular weight of 578.70 g/mol, XLogP of 0.41, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 67587968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).