(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one

C13H14O2 — CID 45483933

IUPAC(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
SMILESC=C1C(=O)O[C@H](C)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C13H14O2/c1-8-4-6-11(7-5-8)12-9(2)13(14)15-10(12)3/h4-7,10,12H,2H2,1,3H3/t10-,12-/m1/s1
InChIKeyCAIHXFUMFXDTBZ-ZYHUDNBSSA-N
MW202.25 g/mol
LogP2.58
Rot. Bonds1

About (4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one

(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one (PubChem CID 45483933) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
PubChem CID45483933
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
SMILESC=C1C(=O)O[C@H](C)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C13H14O2/c1-8-4-6-11(7-5-8)12-9(2)13(14)15-10(12)3/h4-7,10,12H,2H2,1,3H3/t10-,12-/m1/s1
InChIKeyCAIHXFUMFXDTBZ-ZYHUDNBSSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one?
The IUPAC name of (4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one (CID 45483933) is (4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one.
What is the SMILES notation for (4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one?
The canonical SMILES for (4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one is C=C1C(=O)O[C@H](C)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one?
The InChIKey is CAIHXFUMFXDTBZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H14O2/c1-8-4-6-11(7-5-8)12-9(2)13(14)15-10(12)3/h4-7,10,12H,2H2,1,3H3/t10-,12-/m1/s1.
What are the key properties of (4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one?
(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one is sourced from PubChem (CID 45483933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).