[(2S)-2,3,3-trimethyloxiran-2-yl]methanol

C6H12O2 — CID 45120381

IUPAC[(2S)-2,3,3-trimethyloxiran-2-yl]methanol
SMILESCC1(C)O[C@@]1(C)CO
InChIInChI=1S/C6H12O2/c1-5(2)6(3,4-7)8-5/h7H,4H2,1-3H3/t6-/m0/s1
InChIKeyBPVJMTUSACAPAJ-LURJTMIESA-N
MW116.16 g/mol
LogP0.55
Rot. Bonds1

About [(2S)-2,3,3-trimethyloxiran-2-yl]methanol

[(2S)-2,3,3-trimethyloxiran-2-yl]methanol (PubChem CID 45120381) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is [(2S)-2,3,3-trimethyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-2,3,3-trimethyloxiran-2-yl]methanol
PubChem CID45120381
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name[(2S)-2,3,3-trimethyloxiran-2-yl]methanol
SMILESCC1(C)O[C@@]1(C)CO
InChIInChI=1S/C6H12O2/c1-5(2)6(3,4-7)8-5/h7H,4H2,1-3H3/t6-/m0/s1
InChIKeyBPVJMTUSACAPAJ-LURJTMIESA-N
XLogP0.55
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-2,3,3-trimethyloxiran-2-yl]methanol?
The IUPAC name of [(2S)-2,3,3-trimethyloxiran-2-yl]methanol (CID 45120381) is [(2S)-2,3,3-trimethyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S)-2,3,3-trimethyloxiran-2-yl]methanol?
The canonical SMILES for [(2S)-2,3,3-trimethyloxiran-2-yl]methanol is CC1(C)O[C@@]1(C)CO.
What is the InChIKey of [(2S)-2,3,3-trimethyloxiran-2-yl]methanol?
The InChIKey is BPVJMTUSACAPAJ-LURJTMIESA-N. The full InChI is InChI=1S/C6H12O2/c1-5(2)6(3,4-7)8-5/h7H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of [(2S)-2,3,3-trimethyloxiran-2-yl]methanol?
[(2S)-2,3,3-trimethyloxiran-2-yl]methanol has a molecular weight of 116.16 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3,3-trimethyloxiran-2-yl]methanol is sourced from PubChem (CID 45120381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).