[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol

C9H18O3 — CID 164821939

IUPAC[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol
SMILESCC[C@H](OC)[C@@H](C)[C@@H]1O[C@H]1CO
InChIInChI=1S/C9H18O3/c1-4-7(11-3)6(2)9-8(5-10)12-9/h6-10H,4-5H2,1-3H3/t6-,7+,8+,9+/m1/s1
InChIKeyBMIXQWDFDFYZPU-XGEHTFHBSA-N
MW174.24 g/mol
LogP0.81
Rot. Bonds5

About [(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol

[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol (PubChem CID 164821939) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is [(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol
PubChem CID164821939
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol
SMILESCC[C@H](OC)[C@@H](C)[C@@H]1O[C@H]1CO
InChIInChI=1S/C9H18O3/c1-4-7(11-3)6(2)9-8(5-10)12-9/h6-10H,4-5H2,1-3H3/t6-,7+,8+,9+/m1/s1
InChIKeyBMIXQWDFDFYZPU-XGEHTFHBSA-N
XLogP0.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol (CID 164821939) is [(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol is CC[C@H](OC)[C@@H](C)[C@@H]1O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol?
The InChIKey is BMIXQWDFDFYZPU-XGEHTFHBSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-7(11-3)6(2)9-8(5-10)12-9/h6-10H,4-5H2,1-3H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of [(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol?
[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol has a molecular weight of 174.24 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol is sourced from PubChem (CID 164821939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).