5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one

C25H42O3 — CID 85080979

IUPAC5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one
SMILESC=CCCCCCCC#CCCCCCCCCCCC1CC(CO)OC1=O
InChIInChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(22-26)28-25(23)27/h2,23-24,26H,1,3-8,11-22H2
InChIKeyPDSBIIGAXPWHRT-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.34
Rot. Bonds17

About 5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one

5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one (PubChem CID 85080979) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one
PubChem CID85080979
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one
SMILESC=CCCCCCCC#CCCCCCCCCCCC1CC(CO)OC1=O
InChIInChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(22-26)28-25(23)27/h2,23-24,26H,1,3-8,11-22H2
InChIKeyPDSBIIGAXPWHRT-UHFFFAOYSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.34
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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Related Compounds

(2s,3r,4r)-3-Hydroxy-4-methyl-2-(eicos-11'-yn-19'-enyl)butanolide
CID 6712596
Oropheolide
CID 44606075
9,10-Dihydrooropheolide
CID 46879782
Debilisone A
CID 46919580
Debilisone D
CID 46919583
Debilisone E
CID 46919678
Debilisone F
CID 46919679
Rubrenolide
CID 10881073
(3R,4R,5R)-3-[(11E)-hexadeca-11,15-dien-9-ynyl]-4-hydroxy-5-methyloxolan-2-one
CID 38358680
(3R,5S)-5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one
CID 9977730
Debilisone C
CID 46919582
Saccopetrina
CID 49864286

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one?
The IUPAC name of 5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one (CID 85080979) is 5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one is C=CCCCCCCC#CCCCCCCCCCCC1CC(CO)OC1=O.
What is the InChIKey of 5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one?
The InChIKey is PDSBIIGAXPWHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(22-26)28-25(23)27/h2,23-24,26H,1,3-8,11-22H2.
What are the key properties of 5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one?
5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one has a molecular weight of 390.61 g/mol, XLogP of 6.34, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one is sourced from PubChem (CID 85080979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).