(1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol

C13H22O2 — CID 11622587

IUPAC(1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol
SMILESC#CC[C@@H](C)[C@H](O)[C@@H]1O[C@H]1[C@@H](C)CCC
InChIInChI=1S/C13H22O2/c1-5-7-9(3)11(14)13-12(15-13)10(4)8-6-2/h1,9-14H,6-8H2,2-4H3/t9-,10+,11+,12+,13+/m1/s1
InChIKeyDLMOPGWWXNZUSF-MOLYVOAJSA-N
MW210.32 g/mol
LogP2.21
Rot. Bonds6

About (1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol

(1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol (PubChem CID 11622587) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol
PubChem CID11622587
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol
SMILESC#CC[C@@H](C)[C@H](O)[C@@H]1O[C@H]1[C@@H](C)CCC
InChIInChI=1S/C13H22O2/c1-5-7-9(3)11(14)13-12(15-13)10(4)8-6-2/h1,9-14H,6-8H2,2-4H3/t9-,10+,11+,12+,13+/m1/s1
InChIKeyDLMOPGWWXNZUSF-MOLYVOAJSA-N
XLogP2.21
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.21
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 (1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol?
The IUPAC name of (1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol (CID 11622587) is (1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol.
What is the SMILES notation for (1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol?
The canonical SMILES for (1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol is C#CC[C@@H](C)[C@H](O)[C@@H]1O[C@H]1[C@@H](C)CCC.
What is the InChIKey of (1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol?
The InChIKey is DLMOPGWWXNZUSF-MOLYVOAJSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-9(3)11(14)13-12(15-13)10(4)8-6-2/h1,9-14H,6-8H2,2-4H3/t9-,10+,11+,12+,13+/m1/s1.
What are the key properties of (1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol?
(1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol has a molecular weight of 210.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-methyl-1-[(2S,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-yn-1-ol is sourced from PubChem (CID 11622587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).