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

C13H22O3 — CID 71492103

IUPAC(1R,2R)-1-[(2R,3R)-3-[(2R,3S)-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-OJEZURLMSA-N
MW226.32 g/mol
LogP1.45
Rot. Bonds6

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

(1R,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol (PubChem CID 71492103) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1R,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol
PubChem CID71492103
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1R,2R)-1-[(2R,3R)-3-[(2R,3S)-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-OJEZURLMSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol?
The IUPAC name of (1R,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol (CID 71492103) is (1R,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol.
What is the SMILES notation for (1R,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol?
The canonical SMILES for (1R,2R)-1-[(2R,3R)-3-[(2R,3S)-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-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol?
The InChIKey is FZXIHFMNDXLVSV-OJEZURLMSA-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-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol?
(1R,2R)-1-[(2R,3R)-3-[(2R,3S)-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-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol is sourced from PubChem (CID 71492103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).