[(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate

C30H50O12 — CID 68999439

About [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate

[(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate (PubChem CID 68999439) has the molecular formula C30H50O12 and a molecular weight of 602.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate
• PubChem CID: 68999439
• Molecular Formula: C30H50O12
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.33
• IUPAC Name: [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1OC(OC2=C(O)[C@@H]([C@@H](O)CO)OC2=O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)39-19-21-23(34)24(35)25(36)30(40-21)42-28-26(37)27(20(32)18-31)41-29(28)38/h9-10,20-21,23-25,27,30-32,34-37H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24-,25+,27+,30?/m0/s1
• InChIKey: NSETYTYUKLIXOS-IFTKHLBUSA-N
• XLogP: 2.44
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
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 [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate?

The IUPAC name of [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate (CID 68999439) is [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate?

The canonical SMILES for [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1OC(OC2=C(O)[C@@H]([C@@H](O)CO)OC2=O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate?

The InChIKey is NSETYTYUKLIXOS-IFTKHLBUSA-N. The full InChI is InChI=1S/C30H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)39-19-21-23(34)24(35)25(36)30(40-21)42-28-26(37)27(20(32)18-31)41-29(28)38/h9-10,20-21,23-25,27,30-32,34-37H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24-,25+,27+,30?/m0/s1.

What are the key properties of [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate?

[(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 602.72 g/mol, XLogP of 2.44, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 68999439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).