(2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one

C37H66O7 — CID 162877126

About (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one

(2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one (PubChem CID 162877126) has the molecular formula C37H66O7 and a molecular weight of 622.93 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one
• PubChem CID: 162877126
• Molecular Formula: C37H66O7
• Molecular Weight: 622.93 g/mol
• Exact Mass: 622.48
• IUPAC Name: (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one
• SMILES: CCCC/C=C\CCCCCCC[C@H](O)[C@H]1CC[C@@H](CCC[C@H](O)[C@H](O)CCCCCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1
• InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-14-18-23-35(41)36-26-25-32(44-36)21-19-24-34(40)33(39)22-17-15-12-13-16-20-31(38)28-30-27-29(2)43-37(30)42/h6-7,27,29,31-36,38-41H,3-5,8-26,28H2,1-2H3/b7-6-/t29-,31+,32-,33-,34+,35+,36-/m1/s1
• InChIKey: LENXDXYFHDZCNH-YYZAJLLESA-N
• XLogP: 7.62
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.93
LogP ≤ 5	7.62
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 (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one?

The IUPAC name of (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one (CID 162877126) is (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one.

What is the SMILES notation for (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one?

The canonical SMILES for (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one is CCCC/C=C\CCCCCCC[C@H](O)[C@H]1CC[C@@H](CCC[C@H](O)[C@H](O)CCCCCCC[C@H](O)CC2=C[C@@H](C)OC2=O)O1.

What is the InChIKey of (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one?

The InChIKey is LENXDXYFHDZCNH-YYZAJLLESA-N. The full InChI is InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-14-18-23-35(41)36-26-25-32(44-36)21-19-24-34(40)33(39)22-17-15-12-13-16-20-31(38)28-30-27-29(2)43-37(30)42/h6-7,27,29,31-36,38-41H,3-5,8-26,28H2,1-2H3/b7-6-/t29-,31+,32-,33-,34+,35+,36-/m1/s1.

What are the key properties of (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one?

(2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one has a molecular weight of 622.93 g/mol, XLogP of 7.62, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-4-[(2S,10R,11S)-2,10,11-trihydroxy-14-[(2R,5R)-5-[(Z,1S)-1-hydroxytetradec-9-enyl]oxolan-2-yl]tetradecyl]-2H-furan-5-one is sourced from PubChem (CID 162877126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).