(1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol

C13H22O3 — CID 172717117

IUPAC(1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol
SMILESC#C[C@@H](C)[C@@H](O)[C@@H]1O[C@H]1[C@@H](C)[C@@H](CC)OC
InChIInChI=1S/C13H22O3/c1-6-8(3)11(14)13-12(16-13)9(4)10(7-2)15-5/h1,8-14H,7H2,2-5H3/t8-,9+,10-,11-,12+,13+/m1/s1
InChIKeyFZXIHFMNDXLVSV-ISFYIQIJSA-N
MW226.32 g/mol
LogP1.45
Rot. Bonds6

About (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol

(1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol (PubChem CID 172717117) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol
PubChem CID172717117
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol
SMILESC#C[C@@H](C)[C@@H](O)[C@@H]1O[C@H]1[C@@H](C)[C@@H](CC)OC
InChIInChI=1S/C13H22O3/c1-6-8(3)11(14)13-12(16-13)9(4)10(7-2)15-5/h1,8-14H,7H2,2-5H3/t8-,9+,10-,11-,12+,13+/m1/s1
InChIKeyFZXIHFMNDXLVSV-ISFYIQIJSA-N
XLogP1.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol
CID 11622587
(2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol
CID 71745416
(2R,3R,4R,5R)-6-[3-octyl-1-(oxiran-2-yl)tridecoxy]hexane-1,2,3,4,5-pentol
CID 22854256
(2R,3R,4R,5S)-6-(16-methylheptadecoxy)-4-(oxiran-2-ylmethoxy)hexane-1,2,3,5-tetrol
CID 56624578
2-Ethyl-1-(oxiran-2-yl)hexane-1,3-diol
CID 57137028
(1R,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol
CID 71492103
1-[3-(3-Methoxypentan-2-yl)oxiran-2-yl]-2-methylbut-3-yn-1-ol
CID 77992359
[(4R,5S)-4-methyl-5-propan-2-yloxolan-2-yl]-(oxiran-2-yl)methanol
CID 88887587
[(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol
CID 88891624
(1R)-3-butoxy-1-(3-ethyl-2-methyloxiran-2-yl)propan-1-ol
CID 89112192
(1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol
CID 89112201
[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol
CID 89825333

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol?
The IUPAC name of (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol (CID 172717117) is (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol.
What is the SMILES notation for (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol?
The canonical SMILES for (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol is C#C[C@@H](C)[C@@H](O)[C@@H]1O[C@H]1[C@@H](C)[C@@H](CC)OC.
What is the InChIKey of (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol?
The InChIKey is FZXIHFMNDXLVSV-ISFYIQIJSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-8(3)11(14)13-12(16-13)9(4)10(7-2)15-5/h1,8-14H,7H2,2-5H3/t8-,9+,10-,11-,12+,13+/m1/s1.
What are the key properties of (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol?
(1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol has a molecular weight of 226.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol is sourced from PubChem (CID 172717117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).