benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate

C23H22O4 — CID 166444102

IUPACbenzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESO=C(CC1OC(=O)[C@@]2(c3ccccc3)CCCC=C12)OCc1ccccc1
InChIInChI=1S/C23H22O4/c24-21(26-16-17-9-3-1-4-10-17)15-20-19-13-7-8-14-23(19,22(25)27-20)18-11-5-2-6-12-18/h1-6,9-13,20H,7-8,14-16H2/t20?,23-/m1/s1
InChIKeyFACAGZMWRFFZBF-GWQXNCQPSA-N
MW362.43 g/mol
LogP4.09
Rot. Bonds5

About benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate

benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (PubChem CID 166444102) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
PubChem CID166444102
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Namebenzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESO=C(CC1OC(=O)[C@@]2(c3ccccc3)CCCC=C12)OCc1ccccc1
InChIInChI=1S/C23H22O4/c24-21(26-16-17-9-3-1-4-10-17)15-20-19-13-7-8-14-23(19,22(25)27-20)18-11-5-2-6-12-18/h1-6,9-13,20H,7-8,14-16H2/t20?,23-/m1/s1
InChIKeyFACAGZMWRFFZBF-GWQXNCQPSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The IUPAC name of benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (CID 166444102) is benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The canonical SMILES for benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is O=C(CC1OC(=O)[C@@]2(c3ccccc3)CCCC=C12)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The InChIKey is FACAGZMWRFFZBF-GWQXNCQPSA-N. The full InChI is InChI=1S/C23H22O4/c24-21(26-16-17-9-3-1-4-10-17)15-20-19-13-7-8-14-23(19,22(25)27-20)18-11-5-2-6-12-18/h1-6,9-13,20H,7-8,14-16H2/t20?,23-/m1/s1.
What are the key properties of benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate has a molecular weight of 362.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 166444102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).