(2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol

C12H20O2 — CID 71745416

IUPAC(2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol
SMILESC#C[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC
InChIInChI=1S/C12H20O2/c1-5-8(3)7-11-12(14-11)9(4)10(13)6-2/h1,8-13H,6-7H2,2-4H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyMSBXRBIYQBXGRD-RMPHRYRLSA-N
MW196.29 g/mol
LogP1.82
Rot. Bonds5

About (2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol

(2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol (PubChem CID 71745416) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol
PubChem CID71745416
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol
SMILESC#C[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC
InChIInChI=1S/C12H20O2/c1-5-8(3)7-11-12(14-11)9(4)10(13)6-2/h1,8-13H,6-7H2,2-4H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyMSBXRBIYQBXGRD-RMPHRYRLSA-N
XLogP1.82
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol?
The IUPAC name of (2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol (CID 71745416) is (2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol.
What is the SMILES notation for (2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol?
The canonical SMILES for (2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol is C#C[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC.
What is the InChIKey of (2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol?
The InChIKey is MSBXRBIYQBXGRD-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-8(3)7-11-12(14-11)9(4)10(13)6-2/h1,8-13H,6-7H2,2-4H3/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol?
(2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol has a molecular weight of 196.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol is sourced from PubChem (CID 71745416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).