(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one

C11H18O3 — CID 122545544

IUPAC(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
SMILESC[C@@H](C[C@H]1CCCO1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C11H18O3/c1-8(6-9-4-3-5-13-9)10(12)11(2)7-14-11/h8-9H,3-7H2,1-2H3/t8-,9+,11+/m0/s1
InChIKeyYULBLMXPUQVFIT-IQJOONFLSA-N
MW198.26 g/mol
LogP1.55
Rot. Bonds4

About (2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one

(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one (PubChem CID 122545544) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
PubChem CID122545544
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
SMILESC[C@@H](C[C@H]1CCCO1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C11H18O3/c1-8(6-9-4-3-5-13-9)10(12)11(2)7-14-11/h8-9H,3-7H2,1-2H3/t8-,9+,11+/m0/s1
InChIKeyYULBLMXPUQVFIT-IQJOONFLSA-N
XLogP1.55
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
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)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
The IUPAC name of (2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one (CID 122545544) is (2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one is C[C@@H](C[C@H]1CCCO1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
The InChIKey is YULBLMXPUQVFIT-IQJOONFLSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(6-9-4-3-5-13-9)10(12)11(2)7-14-11/h8-9H,3-7H2,1-2H3/t8-,9+,11+/m0/s1.
What are the key properties of (2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one?
(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-[(2R)-oxolan-2-yl]propan-1-one is sourced from PubChem (CID 122545544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).