(2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane

C21H36O2 — CID 11131031

IUPAC(2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane
SMILESCCC#CC[C@H]1O[C@H]1C[C@@H]1O[C@@H]1CCCCCCCCCCC
InChIInChI=1S/C21H36O2/c1-3-5-7-8-9-10-11-12-14-16-19-21(23-19)17-20-18(22-20)15-13-6-4-2/h18-21H,3-5,7-12,14-17H2,1-2H3/t18-,19-,20+,21+/m1/s1
InChIKeyJJFMGVIWWLUSCF-CGXNFDGLSA-N
MW320.52 g/mol
LogP5.64
Rot. Bonds13

About (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane

(2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane (PubChem CID 11131031) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane.

Molecular Properties

Compound Name(2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane
PubChem CID11131031
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane
SMILESCCC#CC[C@H]1O[C@H]1C[C@@H]1O[C@@H]1CCCCCCCCCCC
InChIInChI=1S/C21H36O2/c1-3-5-7-8-9-10-11-12-14-16-19-21(23-19)17-20-18(22-20)15-13-6-4-2/h18-21H,3-5,7-12,14-17H2,1-2H3/t18-,19-,20+,21+/m1/s1
InChIKeyJJFMGVIWWLUSCF-CGXNFDGLSA-N
XLogP5.64
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane with MolForge

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Launch Full Analysis

Related Compounds

4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol
CID 46854481
(2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane
CID 11108037
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-heptyl-3-octyloxirane
CID 57269313
2-butyl-3-undecyloxirane
CID 88518775
2-ethyl-3-henicosyloxirane
CID 20501424
(2S,3R)-2-non-8-enyl-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxirane
CID 23428201
(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol
CID 162849739
(2R,3R)-2-(iodomethyl)-3-undecyloxirane
CID 10980657
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane?
The IUPAC name of (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane (CID 11131031) is (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane.
What is the SMILES notation for (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane?
The canonical SMILES for (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane is CCC#CC[C@H]1O[C@H]1C[C@@H]1O[C@@H]1CCCCCCCCCCC.
What is the InChIKey of (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane?
The InChIKey is JJFMGVIWWLUSCF-CGXNFDGLSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-5-7-8-9-10-11-12-14-16-19-21(23-19)17-20-18(22-20)15-13-6-4-2/h18-21H,3-5,7-12,14-17H2,1-2H3/t18-,19-,20+,21+/m1/s1.
What are the key properties of (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane?
(2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane has a molecular weight of 320.52 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane is sourced from PubChem (CID 11131031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).