(2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one

C35H62O7 — CID 163029931

About (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one (PubChem CID 163029931) has the molecular formula C35H62O7 and a molecular weight of 594.87 g/mol. Its IUPAC name is (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 163029931
• Molecular Formula: C35H62O7
• Molecular Weight: 594.87 g/mol
• Exact Mass: 594.45
• IUPAC Name: (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCC[C@H](O)[C@H](O)C/C=C\CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-/t27-,29+,30+,31-,32+,33-,34-/m0/s1
• InChIKey: DMJPRIIHIZGOBN-UFYMJTCXSA-N
• XLogP: 6.84
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one (CID 163029931) is (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one is CCCC[C@H](O)[C@H](O)C/C=C\CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.

What is the InChIKey of (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one?

The InChIKey is DMJPRIIHIZGOBN-UFYMJTCXSA-N. The full InChI is InChI=1S/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-/t27-,29+,30+,31-,32+,33-,34-/m0/s1.

What are the key properties of (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one has a molecular weight of 594.87 g/mol, XLogP of 6.84, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S,7R,8S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 163029931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).