(2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane

C21H26O — CID 11392267

IUPAC(2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane
SMILESCC(C)(C)[C@@H]1CO[C@H](Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C21H26O/c1-21(2,3)19-14-20(22-15-19)13-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyYCEGKUWPEAVAJQ-VQTJNVASSA-N
MW294.44 g/mol
LogP5.35
Rot. Bonds3

About (2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane

(2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane (PubChem CID 11392267) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is (2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane.

Molecular Properties

Compound Name(2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane
PubChem CID11392267
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name(2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane
SMILESCC(C)(C)[C@@H]1CO[C@H](Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C21H26O/c1-21(2,3)19-14-20(22-15-19)13-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyYCEGKUWPEAVAJQ-VQTJNVASSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane?
The IUPAC name of (2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane (CID 11392267) is (2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane.
What is the SMILES notation for (2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane?
The canonical SMILES for (2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane is CC(C)(C)[C@@H]1CO[C@H](Cc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane?
The InChIKey is YCEGKUWPEAVAJQ-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26O/c1-21(2,3)19-14-20(22-15-19)13-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane?
(2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane has a molecular weight of 294.44 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-tert-butyl-2-[(4-phenylphenyl)methyl]oxolane is sourced from PubChem (CID 11392267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).