(3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one

C24H34O3 — CID 54589671

IUPAC(3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one
SMILESC=CCC/C=C\C#CC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O
InChIInChI=1S/C24H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h3,6-7,22-23H,1,4-5,12-21H2,2H3/b7-6-/t22-,23+/m1/s1
InChIKeyATRXNBRPMCIVSA-HFGQRXBSSA-N
MW370.53 g/mol
LogP5.21
Rot. Bonds13

About (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one

(3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one (PubChem CID 54589671) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one
PubChem CID54589671
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one
SMILESC=CCC/C=C\C#CC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O
InChIInChI=1S/C24H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h3,6-7,22-23H,1,4-5,12-21H2,2H3/b7-6-/t22-,23+/m1/s1
InChIKeyATRXNBRPMCIVSA-HFGQRXBSSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
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'}

Analyze (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one with MolForge

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Related Compounds

Oropheolide
CID 44606075
9,10-Dihydrooropheolide
CID 46879782
Debilisone D
CID 46919583
Debilisone E
CID 46919678
Debilisone F
CID 46919679
(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
[(2R,3R,4R)-4-[(11Z)-hexadeca-11,15-dien-7,9-diynyl]-2-methyl-5-oxooxolan-3-yl] acetate
CID 145950626
[(2R,3R,4R)-4-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-2-methyl-5-oxooxolan-3-yl] acetate
CID 145953288
[(2R,3R,4R)-2-methyl-4-[(13E)-octadeca-13,17-dien-9,11-diynyl]-5-oxooxolan-3-yl] acetate
CID 145954028

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one?
The IUPAC name of (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one (CID 54589671) is (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one.
What is the SMILES notation for (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one?
The canonical SMILES for (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one is C=CCC/C=C\C#CC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O.
What is the InChIKey of (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one?
The InChIKey is ATRXNBRPMCIVSA-HFGQRXBSSA-N. The full InChI is InChI=1S/C24H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h3,6-7,22-23H,1,4-5,12-21H2,2H3/b7-6-/t22-,23+/m1/s1.
What are the key properties of (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one?
(3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one has a molecular weight of 370.53 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(methoxymethyl)-3-[(13Z)-octadeca-13,17-dien-9,11-diynyl]oxolan-2-one is sourced from PubChem (CID 54589671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).