(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol

C23H32O2 — CID 177450380

IUPAC(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
SMILESCC(C)(C)c1ccc([C@H](O)C[C@@H](O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H32O2/c1-22(2,3)18-11-7-16(8-12-18)20(24)15-21(25)17-9-13-19(14-10-17)23(4,5)6/h7-14,20-21,24-25H,15H2,1-6H3/t20-,21-/m1/s1
InChIKeyBCIBEFAAXNAIHP-NHCUHLMSSA-N
MW340.51 g/mol
LogP5.44
Rot. Bonds4

About (1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol

(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol (PubChem CID 177450380) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
PubChem CID177450380
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
SMILESCC(C)(C)c1ccc([C@H](O)C[C@@H](O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H32O2/c1-22(2,3)18-11-7-16(8-12-18)20(24)15-21(25)17-9-13-19(14-10-17)23(4,5)6/h7-14,20-21,24-25H,15H2,1-6H3/t20-,21-/m1/s1
InChIKeyBCIBEFAAXNAIHP-NHCUHLMSSA-N
XLogP5.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 3279311
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(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
CID 171237596
1-(4-tert-butylphenyl)pentan-1-ol
CID 22486867
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
1-(4-tert-butylphenyl)-3-trimethylsilylpropan-1-ol
CID 101386352
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
1-[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]propan-2-ol
CID 82313601
4-(4-tert-butylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65298089
1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
CID 162348324

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol?
The IUPAC name of (1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol (CID 177450380) is (1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol.
What is the SMILES notation for (1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol?
The canonical SMILES for (1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol is CC(C)(C)c1ccc([C@H](O)C[C@@H](O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol?
The InChIKey is BCIBEFAAXNAIHP-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H32O2/c1-22(2,3)18-11-7-16(8-12-18)20(24)15-21(25)17-9-13-19(14-10-17)23(4,5)6/h7-14,20-21,24-25H,15H2,1-6H3/t20-,21-/m1/s1.
What are the key properties of (1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol?
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol has a molecular weight of 340.51 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol is sourced from PubChem (CID 177450380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).