(1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran

C18H20O — CID 13213881

IUPAC(1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran
SMILESCC(C)(C)[C@@H]1O[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C18H20O/c1-18(2,3)17-15-12-8-7-11-14(15)16(19-17)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16-,17-/m1/s1
InChIKeyZUZYOTPWTFDCSW-IAGOWNOFSA-N
MW252.36 g/mol
LogP4.89
Rot. Bonds1

About (1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran

(1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran (PubChem CID 13213881) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is (1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name(1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran
PubChem CID13213881
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name(1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran
SMILESCC(C)(C)[C@@H]1O[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C18H20O/c1-18(2,3)17-15-12-8-7-11-14(15)16(19-17)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16-,17-/m1/s1
InChIKeyZUZYOTPWTFDCSW-IAGOWNOFSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(2S,6R)-2-tert-butyl-6-phenylmorpholin-3-one
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1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran
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2-(2-iodophenyl)-3-phenyloxirane
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(2R,3S)-2-methyl-3-phenyloxirane
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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran?
The IUPAC name of (1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran (CID 13213881) is (1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran.
What is the SMILES notation for (1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran?
The canonical SMILES for (1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran is CC(C)(C)[C@@H]1O[C@H](c2ccccc2)c2ccccc21.
What is the InChIKey of (1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran?
The InChIKey is ZUZYOTPWTFDCSW-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20O/c1-18(2,3)17-15-12-8-7-11-14(15)16(19-17)13-9-5-4-6-10-13/h4-12,16-17H,1-3H3/t16-,17-/m1/s1.
What are the key properties of (1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran?
(1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran has a molecular weight of 252.36 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 13213881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).