(3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one

C13H16O4 — CID 11413679

IUPAC(3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one
SMILESCOCOC[C@@H]1COC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C13H16O4/c1-15-9-16-7-11-8-17-13(14)12(11)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyQSSWUABNNHYCPF-VXGBXAGGSA-N
MW236.27 g/mol
LogP1.56
Rot. Bonds5

About (3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one

(3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one (PubChem CID 11413679) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one
PubChem CID11413679
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one
SMILESCOCOC[C@@H]1COC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C13H16O4/c1-15-9-16-7-11-8-17-13(14)12(11)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyQSSWUABNNHYCPF-VXGBXAGGSA-N
XLogP1.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one?
The IUPAC name of (3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one (CID 11413679) is (3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one.
What is the SMILES notation for (3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one?
The canonical SMILES for (3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one is COCOC[C@@H]1COC(=O)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one?
The InChIKey is QSSWUABNNHYCPF-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-9-16-7-11-8-17-13(14)12(11)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one?
(3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one has a molecular weight of 236.27 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one is sourced from PubChem (CID 11413679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).