[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate

C30H54O13 — CID 66602879

About [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 66602879) has the molecular formula C30H54O13 and a molecular weight of 622.75 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate
• PubChem CID: 66602879
• Molecular Formula: C30H54O13
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.36
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate
• SMILES: CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H54O13/c1-2-3-4-11-14-20(33)15-12-9-7-5-6-8-10-13-16-23(34)40-18-22-24(35)26(37)27(38)29(41-22)43-30(19-32)28(39)25(36)21(17-31)42-30/h9,12,20-22,24-29,31-33,35-39H,2-8,10-11,13-19H2,1H3/b12-9-/t20-,21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1
• InChIKey: DXWMYKGVVQBVJM-KZBVOEKUSA-N
• XLogP: 0.16
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 66602879) is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate?

The InChIKey is DXWMYKGVVQBVJM-KZBVOEKUSA-N. The full InChI is InChI=1S/C30H54O13/c1-2-3-4-11-14-20(33)15-12-9-7-5-6-8-10-13-16-23(34)40-18-22-24(35)26(37)27(38)29(41-22)43-30(19-32)28(39)25(36)21(17-31)42-30/h9,12,20-22,24-29,31-33,35-39H,2-8,10-11,13-19H2,1H3/b12-9-/t20-,21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate?

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 622.75 g/mol, XLogP of 0.16, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 66602879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).