(3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

C43H68O10 — CID 161471446

IUPAC(3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCC(C)(C)C(O)O)cc(C(C)(C)C)c1O.Cc1cc(CCC(=O)OCC(C)(C)C2OCC(C)(C)CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H38O5.C19H30O5/c1-16-11-17(12-18(20(16)26)22(2,3)4)9-10-19(25)27-15-24(7,8)21-28-13-23(5,6)14-29-21;1-12-9-13(10-14(16(12)21)18(2,3)4)7-8-15(20)24-11-19(5,6)17(22)23/h11-12,21,26H,9-10,13-15H2,1-8H3;9-10,17,21-23H,7-8,11H2,1-6H3
InChIKeyWDDGEYASHJTESU-UHFFFAOYSA-N
MW745.01 g/mol
LogP7.71
Rot. Bonds12

About (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

(3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 161471446) has the molecular formula C43H68O10 and a molecular weight of 745.01 g/mol. Its IUPAC name is (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Name(3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
PubChem CID161471446
Molecular FormulaC43H68O10
Molecular Weight745.01 g/mol
Exact Mass744.48
IUPAC Name(3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCC(C)(C)C(O)O)cc(C(C)(C)C)c1O.Cc1cc(CCC(=O)OCC(C)(C)C2OCC(C)(C)CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H38O5.C19H30O5/c1-16-11-17(12-18(20(16)26)22(2,3)4)9-10-19(25)27-15-24(7,8)21-28-13-23(5,6)14-29-21;1-12-9-13(10-14(16(12)21)18(2,3)4)7-8-15(20)24-11-19(5,6)17(22)23/h11-12,21,26H,9-10,13-15H2,1-8H3;9-10,17,21-23H,7-8,11H2,1-6H3
InChIKeyWDDGEYASHJTESU-UHFFFAOYSA-N
XLogP7.71
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.01
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate with MolForge

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Related Compounds

[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 22950620
(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate
CID 20612928
[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 59595674
[2-[3-[1-[3-[3-tert-butyl-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate
CID 139646374
4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 91275286
[2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58827642
[2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118136778
[3-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxymethyl]propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 170132828
[2-[3-[1-[3-(2-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 70223273
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
[2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 59929506
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;cumene;[2-[3-[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;toluene
CID 160942096

Frequently Asked Questions

What is the IUPAC name of (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 161471446) is (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is Cc1cc(CCC(=O)OCC(C)(C)C(O)O)cc(C(C)(C)C)c1O.Cc1cc(CCC(=O)OCC(C)(C)C2OCC(C)(C)CO2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The InChIKey is WDDGEYASHJTESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5.C19H30O5/c1-16-11-17(12-18(20(16)26)22(2,3)4)9-10-19(25)27-15-24(7,8)21-28-13-23(5,6)14-29-21;1-12-9-13(10-14(16(12)21)18(2,3)4)7-8-15(20)24-11-19(5,6)17(22)23/h11-12,21,26H,9-10,13-15H2,1-8H3;9-10,17,21-23H,7-8,11H2,1-6H3.
What are the key properties of (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
(3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 745.01 g/mol, XLogP of 7.71, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 161471446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).