(4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one

C13H12O3 — CID 15053872

IUPAC(4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one
SMILESC[C@@H]1CC(=O)O[C@H]1c1cc2ccccc2o1
InChIInChI=1S/C13H12O3/c1-8-6-12(14)16-13(8)11-7-9-4-2-3-5-10(9)15-11/h2-5,7-8,13H,6H2,1H3/t8-,13-/m1/s1
InChIKeyUBNNZSUWIISKKC-AMIZOPFISA-N
MW216.24 g/mol
LogP3.06
Rot. Bonds1

About (4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one

(4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one (PubChem CID 15053872) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one
PubChem CID15053872
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one
SMILESC[C@@H]1CC(=O)O[C@H]1c1cc2ccccc2o1
InChIInChI=1S/C13H12O3/c1-8-6-12(14)16-13(8)11-7-9-4-2-3-5-10(9)15-11/h2-5,7-8,13H,6H2,1H3/t8-,13-/m1/s1
InChIKeyUBNNZSUWIISKKC-AMIZOPFISA-N
XLogP3.06
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 70240753
3-(1-benzofuran-2-yl)-5-methyl-1,4-thiazepane
CID 66232168
2-methylselanyl-1-benzofuran
CID 15896827
(4S)-4-(1-benzofuran-2-yl)oxathiazolidine 2,2-dioxide
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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one?
The IUPAC name of (4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one (CID 15053872) is (4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one.
What is the SMILES notation for (4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one?
The canonical SMILES for (4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one is C[C@@H]1CC(=O)O[C@H]1c1cc2ccccc2o1.
What is the InChIKey of (4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one?
The InChIKey is UBNNZSUWIISKKC-AMIZOPFISA-N. The full InChI is InChI=1S/C13H12O3/c1-8-6-12(14)16-13(8)11-7-9-4-2-3-5-10(9)15-11/h2-5,7-8,13H,6H2,1H3/t8-,13-/m1/s1.
What are the key properties of (4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one?
(4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one has a molecular weight of 216.24 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(1-benzofuran-2-yl)-4-methyloxolan-2-one is sourced from PubChem (CID 15053872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).