(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one

C25H42O3 — CID 6712596

IUPAC(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one
SMILESC=CCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C25H42O3/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/h3,22-24,26H,1,4-9,12-21H2,2H3/t22-,23+,24+/m1/s1
InChIKeyJFAPEZBOYBDCPU-SGNDLWITSA-N
MW390.61 g/mol
LogP6.34
Rot. Bonds16

About (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one

(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one (PubChem CID 6712596) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one
PubChem CID6712596
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one
SMILESC=CCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C25H42O3/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/h3,22-24,26H,1,4-9,12-21H2,2H3/t22-,23+,24+/m1/s1
InChIKeyJFAPEZBOYBDCPU-SGNDLWITSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
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

Oropheolide
CID 44606075
9,10-Dihydrooropheolide
CID 46879782
Debilisone C
CID 46919582
Debilisone D
CID 46919583
Debilisone E
CID 46919678
(3R,4R,5R)-3-[(11E)-hexadeca-11,15-dien-9-ynyl]-4-hydroxy-5-methyloxolan-2-one
CID 38358680
Debilisone F
CID 46919679
(3R,5S)-5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one
CID 9977730
(3S,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one
CID 44404760
amphiasterin B1
CID 44418803
(3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one
CID 11056552
(3R,5S)-3-[(7E)-hexadeca-7,15-dien-9,11-diynyl]-5-(hydroxymethyl)oxolan-2-one
CID 44606076

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one (CID 6712596) is (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one is C=CCCCCCCC#CCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one?
The InChIKey is JFAPEZBOYBDCPU-SGNDLWITSA-N. The full InChI is InChI=1S/C25H42O3/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/h3,22-24,26H,1,4-9,12-21H2,2H3/t22-,23+,24+/m1/s1.
What are the key properties of (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one?
(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one has a molecular weight of 390.61 g/mol, XLogP of 6.34, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one is sourced from PubChem (CID 6712596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).