(3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C14H14O2 — CID 90678142

IUPAC(3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OC[C@H]2CC=C[C@H](c3ccccc3)[C@H]12
InChIInChI=1S/C14H14O2/c15-14-13-11(9-16-14)7-4-8-12(13)10-5-2-1-3-6-10/h1-6,8,11-13H,7,9H2/t11-,12-,13-/m1/s1
InChIKeyFSIHQKLPZACRCL-JHJVBQTASA-N
MW214.26 g/mol
LogP2.52
Rot. Bonds1

About (3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 90678142) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID90678142
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OC[C@H]2CC=C[C@H](c3ccccc3)[C@H]12
InChIInChI=1S/C14H14O2/c15-14-13-11(9-16-14)7-4-8-12(13)10-5-2-1-3-6-10/h1-6,8,11-13H,7,9H2/t11-,12-,13-/m1/s1
InChIKeyFSIHQKLPZACRCL-JHJVBQTASA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 90678142) is (3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is O=C1OC[C@H]2CC=C[C@H](c3ccccc3)[C@H]12.
What is the InChIKey of (3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is FSIHQKLPZACRCL-JHJVBQTASA-N. The full InChI is InChI=1S/C14H14O2/c15-14-13-11(9-16-14)7-4-8-12(13)10-5-2-1-3-6-10/h1-6,8,11-13H,7,9H2/t11-,12-,13-/m1/s1.
What are the key properties of (3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 214.26 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-7-phenyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 90678142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).