(3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one

C18H16O2 — CID 134957781

IUPAC(3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one
SMILESO=C1C[C@@H]2[C@@H](c3ccccc3)c3ccccc3C[C@H]2O1
InChIInChI=1S/C18H16O2/c19-17-11-15-16(20-17)10-13-8-4-5-9-14(13)18(15)12-6-2-1-3-7-12/h1-9,15-16,18H,10-11H2/t15-,16+,18-/m0/s1
InChIKeyUCSVDANVKPLVPO-JZXOWHBKSA-N
MW264.32 g/mol
LogP3.31
Rot. Bonds1

About (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one

(3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 134957781) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID134957781
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one
SMILESO=C1C[C@@H]2[C@@H](c3ccccc3)c3ccccc3C[C@H]2O1
InChIInChI=1S/C18H16O2/c19-17-11-15-16(20-17)10-13-8-4-5-9-14(13)18(15)12-6-2-1-3-7-12/h1-9,15-16,18H,10-11H2/t15-,16+,18-/m0/s1
InChIKeyUCSVDANVKPLVPO-JZXOWHBKSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one (CID 134957781) is (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one is O=C1C[C@@H]2[C@@H](c3ccccc3)c3ccccc3C[C@H]2O1.
What is the InChIKey of (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is UCSVDANVKPLVPO-JZXOWHBKSA-N. The full InChI is InChI=1S/C18H16O2/c19-17-11-15-16(20-17)10-13-8-4-5-9-14(13)18(15)12-6-2-1-3-7-12/h1-9,15-16,18H,10-11H2/t15-,16+,18-/m0/s1.
What are the key properties of (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
(3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 264.32 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 134957781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).