4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one

C15H14O3 — CID 126509171

IUPAC4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one
SMILESO=C1OC2C=CC=C(CCc3ccccc3)C2O1
InChIInChI=1S/C15H14O3/c16-15-17-13-8-4-7-12(14(13)18-15)10-9-11-5-2-1-3-6-11/h1-8,13-14H,9-10H2
InChIKeyOTYXIFRQIUJELD-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.02
Rot. Bonds3

About 4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one

4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one (PubChem CID 126509171) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one
PubChem CID126509171
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one
SMILESO=C1OC2C=CC=C(CCc3ccccc3)C2O1
InChIInChI=1S/C15H14O3/c16-15-17-13-8-4-7-12(14(13)18-15)10-9-11-5-2-1-3-6-11/h1-8,13-14H,9-10H2
InChIKeyOTYXIFRQIUJELD-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one?
The IUPAC name of 4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one (CID 126509171) is 4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one.
What is the SMILES notation for 4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one?
The canonical SMILES for 4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one is O=C1OC2C=CC=C(CCc3ccccc3)C2O1.
What is the InChIKey of 4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one?
The InChIKey is OTYXIFRQIUJELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3/c16-15-17-13-8-4-7-12(14(13)18-15)10-9-11-5-2-1-3-6-11/h1-8,13-14H,9-10H2.
What are the key properties of 4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one?
4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one has a molecular weight of 242.27 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-3a,7a-dihydro-1,3-benzodioxol-2-one is sourced from PubChem (CID 126509171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).