bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane

C52H76O9 — CID 161450895

IUPACbis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane
SMILESC1CCOC1.CC.CC.CC(C)(C)c1cc(COC(=O)c2ccc(O)cc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)c2ccc(O)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/2C22H28O4.C4H8O.2C2H6/c2*1-21(2,3)17-11-14(12-18(19(17)24)22(4,5)6)13-26-20(25)15-7-9-16(23)10-8-15;1-2-4-5-3-1;2*1-2/h2*7-12,23-24H,13H2,1-6H3;1-4H2;2*1-2H3
InChIKeyWAMZYHAKXQBICG-UHFFFAOYSA-N
MW845.17 g/mol
LogP12.95
Rot. Bonds6

About bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane

bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane (PubChem CID 161450895) has the molecular formula C52H76O9 and a molecular weight of 845.17 g/mol. Its IUPAC name is bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane.

Molecular Properties

Compound Namebis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane
PubChem CID161450895
Molecular FormulaC52H76O9
Molecular Weight845.17 g/mol
Exact Mass844.55
IUPAC Namebis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane
SMILESC1CCOC1.CC.CC.CC(C)(C)c1cc(COC(=O)c2ccc(O)cc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)c2ccc(O)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/2C22H28O4.C4H8O.2C2H6/c2*1-21(2,3)17-11-14(12-18(19(17)24)22(4,5)6)13-26-20(25)15-7-9-16(23)10-8-15;1-2-4-5-3-1;2*1-2/h2*7-12,23-24H,13H2,1-6H3;1-4H2;2*1-2H3
InChIKeyWAMZYHAKXQBICG-UHFFFAOYSA-N
XLogP12.95
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.17
LogP ≤ 512.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane
CID 158813585
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 59265270
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate
CID 100920458
[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
CID 140565721
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
CID 86605115
O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate
CID 87143193

Frequently Asked Questions

What is the IUPAC name of bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane?
The IUPAC name of bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane (CID 161450895) is bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane.
What is the SMILES notation for bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane?
The canonical SMILES for bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane is C1CCOC1.CC.CC.CC(C)(C)c1cc(COC(=O)c2ccc(O)cc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)c2ccc(O)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane?
The InChIKey is WAMZYHAKXQBICG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H28O4.C4H8O.2C2H6/c2*1-21(2,3)17-11-14(12-18(19(17)24)22(4,5)6)13-26-20(25)15-7-9-16(23)10-8-15;1-2-4-5-3-1;2*1-2/h2*7-12,23-24H,13H2,1-6H3;1-4H2;2*1-2H3.
What are the key properties of bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane?
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane has a molecular weight of 845.17 g/mol, XLogP of 12.95, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane is sourced from PubChem (CID 161450895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).