(2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one

C25H40O3 — CID 155562603

IUPAC(2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one
SMILESC=CCCCCCCC#CCCCCCCCCCCC1=C(O)[C@@H](C)OC1=O
InChIInChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h3,22,26H,1,4-9,12-21H2,2H3/t22-/m1/s1
InChIKeyTUMIGHLOHBQEQM-JOCHJYFZSA-N
MW388.59 g/mol
LogP7.17
Rot. Bonds16

About (2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one

(2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one (PubChem CID 155562603) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one
PubChem CID155562603
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one
SMILESC=CCCCCCCC#CCCCCCCCCCCC1=C(O)[C@@H](C)OC1=O
InChIInChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h3,22,26H,1,4-9,12-21H2,2H3/t22-/m1/s1
InChIKeyTUMIGHLOHBQEQM-JOCHJYFZSA-N
XLogP7.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one?
The IUPAC name of (2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one (CID 155562603) is (2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one is C=CCCCCCCC#CCCCCCCCCCCC1=C(O)[C@@H](C)OC1=O.
What is the InChIKey of (2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one?
The InChIKey is TUMIGHLOHBQEQM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h3,22,26H,1,4-9,12-21H2,2H3/t22-/m1/s1.
What are the key properties of (2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one?
(2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one has a molecular weight of 388.59 g/mol, XLogP of 7.17, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-4-icos-19-en-11-ynyl-2-methyl-2H-furan-5-one is sourced from PubChem (CID 155562603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).