(3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one

C7H12O3 — CID 10909685

IUPAC(3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one
SMILESCC(C)[C@@]1(O)C(=O)O[C@H]1C
InChIInChI=1S/C7H12O3/c1-4(2)7(9)5(3)10-6(7)8/h4-5,9H,1-3H3/t5-,7-/m0/s1
InChIKeyKHKLGIPKSSNKPU-FSPLSTOPSA-N
MW144.17 g/mol
LogP0.32
Rot. Bonds1

About (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one

(3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one (PubChem CID 10909685) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one
PubChem CID10909685
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one
SMILESCC(C)[C@@]1(O)C(=O)O[C@H]1C
InChIInChI=1S/C7H12O3/c1-4(2)7(9)5(3)10-6(7)8/h4-5,9H,1-3H3/t5-,7-/m0/s1
InChIKeyKHKLGIPKSSNKPU-FSPLSTOPSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one?
The IUPAC name of (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one (CID 10909685) is (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one?
The canonical SMILES for (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one is CC(C)[C@@]1(O)C(=O)O[C@H]1C.
What is the InChIKey of (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one?
The InChIKey is KHKLGIPKSSNKPU-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H12O3/c1-4(2)7(9)5(3)10-6(7)8/h4-5,9H,1-3H3/t5-,7-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one?
(3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one has a molecular weight of 144.17 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-methyl-3-propan-2-yloxetan-2-one is sourced from PubChem (CID 10909685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).