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

C24H38O5 — CID 22950620

IUPAC[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)C2OCC(C)(C)CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H38O5/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/h11-12,21,26H,9-10,13-15H2,1-8H3
InChIKeyWSARXFKJQLMFCS-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.90
Rot. Bonds6

About [2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 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 22950620) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Name[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
PubChem CID22950620
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[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)C2OCC(C)(C)CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H38O5/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/h11-12,21,26H,9-10,13-15H2,1-8H3
InChIKeyWSARXFKJQLMFCS-UHFFFAOYSA-N
XLogP4.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
[2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58827642
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-[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
[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
[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-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]propoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58260457

Frequently Asked Questions

What is the IUPAC name of [2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of [2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 22950620) is [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 [2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for [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)C2OCC(C)(C)CO2)cc(C(C)(C)C)c1O.
What is the InChIKey of [2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The InChIKey is WSARXFKJQLMFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/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/h11-12,21,26H,9-10,13-15H2,1-8H3.
What are the key properties of [2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 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 406.56 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 22950620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).