(2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane

C20H32O — CID 59476412

IUPAC(2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane
SMILESCC(C)(C)C[C@H]1CC[C@@H](Cc2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C20H32O/c1-19(2,3)14-18-12-11-17(21-18)13-15-7-9-16(10-8-15)20(4,5)6/h7-10,17-18H,11-14H2,1-6H3/t17-,18+/m0/s1
InChIKeyMMQKHIQUACRQFG-ZWKOTPCHSA-N
MW288.48 g/mol
LogP5.51
Rot. Bonds3

About (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane

(2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane (PubChem CID 59476412) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane.

Molecular Properties

Compound Name(2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane
PubChem CID59476412
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane
SMILESCC(C)(C)C[C@H]1CC[C@@H](Cc2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C20H32O/c1-19(2,3)14-18-12-11-17(21-18)13-15-7-9-16(10-8-15)20(4,5)6/h7-10,17-18H,11-14H2,1-6H3/t17-,18+/m0/s1
InChIKeyMMQKHIQUACRQFG-ZWKOTPCHSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S)-2-(bromomethyl)-5-[(4-methylphenyl)methyl]oxolane
CID 118169217
(2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane
CID 90087107
2-benzyl-5-ethyloxolane
CID 134971012
3-[(4-tert-butylphenyl)methyl]oxan-4-ol
CID 106471360
4-[(4-tert-butylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926303
3-[(4-tert-butylphenyl)methyl]cyclopentan-1-amine
CID 64506233
2-[[4-(2-methylbutan-2-yl)phenyl]methyl]oxirane
CID 118632856
1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene
CID 63461490
2-[(4-tert-butylphenyl)methyl]-N-methylcyclopentan-1-amine
CID 61381555
4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetramethylmorpholine
CID 12728946
2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82228819
2-(4-tert-butylphenyl)-1-cyclobutylpropan-2-ol
CID 113490168

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane?
The IUPAC name of (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane (CID 59476412) is (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane.
What is the SMILES notation for (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane?
The canonical SMILES for (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane is CC(C)(C)C[C@H]1CC[C@@H](Cc2ccc(C(C)(C)C)cc2)O1.
What is the InChIKey of (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane?
The InChIKey is MMQKHIQUACRQFG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H32O/c1-19(2,3)14-18-12-11-17(21-18)13-15-7-9-16(10-8-15)20(4,5)6/h7-10,17-18H,11-14H2,1-6H3/t17-,18+/m0/s1.
What are the key properties of (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane?
(2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane has a molecular weight of 288.48 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropyl)oxolane is sourced from PubChem (CID 59476412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).