(3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran

C14H14O — CID 11535752

IUPAC(3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESC1=C[C@H]2COCC2=C[C@H]1c1ccccc1
InChIInChI=1S/C14H14O/c1-2-4-11(5-3-1)12-6-7-13-9-15-10-14(13)8-12/h1-8,12-13H,9-10H2/t12-,13-/m0/s1
InChIKeyGVPCGIWSCNTQAB-STQMWFEESA-N
MW198.27 g/mol
LogP2.91
Rot. Bonds1

About (3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran

(3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran (PubChem CID 11535752) has the molecular formula C14H14O and a molecular weight of 198.27 g/mol. Its IUPAC name is (3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
PubChem CID11535752
Molecular FormulaC14H14O
Molecular Weight198.27 g/mol
Exact Mass198.10
IUPAC Name(3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESC1=C[C@H]2COCC2=C[C@H]1c1ccccc1
InChIInChI=1S/C14H14O/c1-2-4-11(5-3-1)12-6-7-13-9-15-10-14(13)8-12/h1-8,12-13H,9-10H2/t12-,13-/m0/s1
InChIKeyGVPCGIWSCNTQAB-STQMWFEESA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The IUPAC name of (3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran (CID 11535752) is (3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran.
What is the SMILES notation for (3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The canonical SMILES for (3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran is C1=C[C@H]2COCC2=C[C@H]1c1ccccc1.
What is the InChIKey of (3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
The InChIKey is GVPCGIWSCNTQAB-STQMWFEESA-N. The full InChI is InChI=1S/C14H14O/c1-2-4-11(5-3-1)12-6-7-13-9-15-10-14(13)8-12/h1-8,12-13H,9-10H2/t12-,13-/m0/s1.
What are the key properties of (3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran?
(3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran has a molecular weight of 198.27 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S)-6-phenyl-1,3,3a,6-tetrahydro-2-benzofuran is sourced from PubChem (CID 11535752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).