(2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one

C37H68O4 — CID 101058964

IUPAC(2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35+,36+/m0/s1
InChIKeyHVFRQLAWDLEDRL-GJPJLVQDSA-N
MW576.95 g/mol
LogP10.69
Rot. Bonds30

About (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one

(2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one (PubChem CID 101058964) has the molecular formula C37H68O4 and a molecular weight of 576.95 g/mol. Its IUPAC name is (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one
PubChem CID101058964
Molecular FormulaC37H68O4
Molecular Weight576.95 g/mol
Exact Mass576.51
IUPAC Name(2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35+,36+/m0/s1
InChIKeyHVFRQLAWDLEDRL-GJPJLVQDSA-N
XLogP10.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one (CID 101058964) is (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one?
The InChIKey is HVFRQLAWDLEDRL-GJPJLVQDSA-N. The full InChI is InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35+,36+/m0/s1.
What are the key properties of (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 576.95 g/mol, XLogP of 10.69, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(Z,15R,16R)-15,16-dihydroxydotriacont-19-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 101058964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).