(2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C23H36O8 — CID 155475940

IUPAC(2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OC2C(O)C(O)C(O)C(O)C2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H36O8/c1-22(2,3)12-9-11(10-13(15(12)25)23(4,5)6)7-8-14(24)31-21-19(29)17(27)16(26)18(28)20(21)30/h9-10,16-21,25-30H,7-8H2,1-6H3
InChIKeyAWWWRJQDDHZBIR-UHFFFAOYSA-N
MW440.53 g/mol
LogP0.65
Rot. Bonds4

About (2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

(2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 155475940) has the molecular formula C23H36O8 and a molecular weight of 440.53 g/mol. Its IUPAC name is (2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID155475940
Molecular FormulaC23H36O8
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Name(2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OC2C(O)C(O)C(O)C(O)C2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H36O8/c1-22(2,3)12-9-11(10-13(15(12)25)23(4,5)6)7-8-14(24)31-21-19(29)17(27)16(26)18(28)20(21)30/h9-10,16-21,25-30H,7-8H2,1-6H3
InChIKeyAWWWRJQDDHZBIR-UHFFFAOYSA-N
XLogP0.65
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2,6,6-tetramethylpiperidin-4-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19044858
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129256624
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate
CID 22408787

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of (2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 155475940) is (2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for (2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OC2C(O)C(O)C(O)C(O)C2O)cc(C(C)(C)C)c1O.
What is the InChIKey of (2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is AWWWRJQDDHZBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O8/c1-22(2,3)12-9-11(10-13(15(12)25)23(4,5)6)7-8-14(24)31-21-19(29)17(27)16(26)18(28)20(21)30/h9-10,16-21,25-30H,7-8H2,1-6H3.
What are the key properties of (2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
(2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 440.53 g/mol, XLogP of 0.65, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentahydroxycyclohexyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 155475940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).