(3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one

C15H18O3 — CID 10966803

IUPAC(3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one
SMILESC=C[C@@H](OCc1ccccc1)[C@@H]1C[C@@H](C)C(=O)O1
InChIInChI=1S/C15H18O3/c1-3-13(14-9-11(2)15(16)18-14)17-10-12-7-5-4-6-8-12/h3-8,11,13-14H,1,9-10H2,2H3/t11-,13-,14+/m1/s1
InChIKeyQUMZHOJUDRQHEH-BNOWGMLFSA-N
MW246.31 g/mol
LogP2.71
Rot. Bonds5

About (3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one

(3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one (PubChem CID 10966803) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one
PubChem CID10966803
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one
SMILESC=C[C@@H](OCc1ccccc1)[C@@H]1C[C@@H](C)C(=O)O1
InChIInChI=1S/C15H18O3/c1-3-13(14-9-11(2)15(16)18-14)17-10-12-7-5-4-6-8-12/h3-8,11,13-14H,1,9-10H2,2H3/t11-,13-,14+/m1/s1
InChIKeyQUMZHOJUDRQHEH-BNOWGMLFSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one?
The IUPAC name of (3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one (CID 10966803) is (3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one.
What is the SMILES notation for (3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one?
The canonical SMILES for (3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one is C=C[C@@H](OCc1ccccc1)[C@@H]1C[C@@H](C)C(=O)O1.
What is the InChIKey of (3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one?
The InChIKey is QUMZHOJUDRQHEH-BNOWGMLFSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-13(14-9-11(2)15(16)18-14)17-10-12-7-5-4-6-8-12/h3-8,11,13-14H,1,9-10H2,2H3/t11-,13-,14+/m1/s1.
What are the key properties of (3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one?
(3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-methyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]oxolan-2-one is sourced from PubChem (CID 10966803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).