(3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid

C21H34O5 — CID 15042016

IUPAC(3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid
SMILESCC(C)(C)c1cc(CC[C@@H](O)C[C@@H](O)CC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H34O5/c1-20(2,3)16-9-13(10-17(19(16)26)21(4,5)6)7-8-14(22)11-15(23)12-18(24)25/h9-10,14-15,22-23,26H,7-8,11-12H2,1-6H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyVEBFPTKGLXFTIZ-HUUCEWRRSA-N
MW366.50 g/mol
LogP3.51
Rot. Bonds7

About (3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid

(3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid (PubChem CID 15042016) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid
PubChem CID15042016
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid
SMILESCC(C)(C)c1cc(CC[C@@H](O)C[C@@H](O)CC(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H34O5/c1-20(2,3)16-9-13(10-17(19(16)26)21(4,5)6)7-8-14(22)11-15(23)12-18(24)25/h9-10,14-15,22-23,26H,7-8,11-12H2,1-6H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyVEBFPTKGLXFTIZ-HUUCEWRRSA-N
XLogP3.51
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-ditert-butyl-4-(3-hydroxypentyl)phenol
CID 21395972
1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione
CID 57126934
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
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2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
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2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175098384
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-methylpropane
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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid (CID 15042016) is (3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid is CC(C)(C)c1cc(CC[C@@H](O)C[C@@H](O)CC(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of (3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid?
The InChIKey is VEBFPTKGLXFTIZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H34O5/c1-20(2,3)16-9-13(10-17(19(16)26)21(4,5)6)7-8-14(22)11-15(23)12-18(24)25/h9-10,14-15,22-23,26H,7-8,11-12H2,1-6H3,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of (3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid has a molecular weight of 366.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 15042016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).