(3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one

C21H30O3 — CID 162941825

IUPAC(3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCCCCC#CC#CCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,18-20,22H,1,4-7,12-17H2,2H3/t18-,19+,20-/m0/s1
InChIKeyZKQDJNRSBPEBRO-ZCNNSNEGSA-N
MW330.47 g/mol
LogP4.00
Rot. Bonds10

About (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one

(3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one (PubChem CID 162941825) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
PubChem CID162941825
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one
SMILESC=CCCCCC#CC#CCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,18-20,22H,1,4-7,12-17H2,2H3/t18-,19+,20-/m0/s1
InChIKeyZKQDJNRSBPEBRO-ZCNNSNEGSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.00
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'}

Analyze (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3S-hydroxy-4R-methyl-2S-(n-eicos-11'-yn-19'-enyl)butanolide
CID 6712596
Oropheolide
CID 44606075
Litsealactone B
CID 11219681
9,10-Dihydrooropheolide
CID 46879782
Debilisone C
CID 46919582
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
(3S,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one
CID 44404760
Saccopetrina
CID 49864286

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one (CID 162941825) is (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one is C=CCCCCC#CC#CCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is ZKQDJNRSBPEBRO-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,18-20,22H,1,4-7,12-17H2,2H3/t18-,19+,20-/m0/s1.
What are the key properties of (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one?
(3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 330.47 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-hexadec-15-en-7,9-diynyl-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 162941825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).