2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol

C32H44O2 — CID 21124884

IUPAC2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C2(c3cc(C)cc(C(C)(C)C)c3O)CCC3C4CCC(C4)C32)c1
InChIInChI=1S/C32H44O2/c1-18-13-23(30(3,4)5)28(33)25(15-18)32(12-11-22-20-9-10-21(17-20)27(22)32)26-16-19(2)14-24(29(26)34)31(6,7)8/h13-16,20-22,27,33-34H,9-12,17H2,1-8H3
InChIKeyONZURRLDIFNDKR-UHFFFAOYSA-N
MW460.70 g/mol
LogP8.05
Rot. Bonds2

About 2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol

2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol (PubChem CID 21124884) has the molecular formula C32H44O2 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol
PubChem CID21124884
Molecular FormulaC32H44O2
Molecular Weight460.70 g/mol
Exact Mass460.33
IUPAC Name2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C2(c3cc(C)cc(C(C)(C)C)c3O)CCC3C4CCC(C4)C32)c1
InChIInChI=1S/C32H44O2/c1-18-13-23(30(3,4)5)28(33)25(15-18)32(12-11-22-20-9-10-21(17-20)27(22)32)26-16-19(2)14-24(29(26)34)31(6,7)8/h13-16,20-22,27,33-34H,9-12,17H2,1-8H3
InChIKeyONZURRLDIFNDKR-UHFFFAOYSA-N
XLogP8.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol (CID 21124884) is 2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol is Cc1cc(C(C)(C)C)c(O)c(C2(c3cc(C)cc(C(C)(C)C)c3O)CCC3C4CCC(C4)C32)c1.
What is the InChIKey of 2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
The InChIKey is ONZURRLDIFNDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O2/c1-18-13-23(30(3,4)5)28(33)25(15-18)32(12-11-22-20-9-10-21(17-20)27(22)32)26-16-19(2)14-24(29(26)34)31(6,7)8/h13-16,20-22,27,33-34H,9-12,17H2,1-8H3.
What are the key properties of 2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol?
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol has a molecular weight of 460.70 g/mol, XLogP of 8.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-tricyclo[5.2.1.02,6]decanyl]-4-methylphenol is sourced from PubChem (CID 21124884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).