[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C23H38O8 — CID 87968757

IUPAC[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H38O8/c1-22(2,3)14-9-13(10-15(19(14)29)23(4,5)6)7-8-18(28)31-21(17(27)12-25)20(30)16(26)11-24/h9-10,16-17,20-21,24-27,29-30H,7-8,11-12H2,1-6H3/t16-,17+,20+,21+/m0/s1
InChIKeyOOCXGPNRMVVAPT-XWDORNJCSA-N
MW442.55 g/mol
LogP0.90
Rot. Bonds9

About [(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 87968757) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID87968757
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H38O8/c1-22(2,3)14-9-13(10-15(19(14)29)23(4,5)6)7-8-18(28)31-21(17(27)12-25)20(30)16(26)11-24/h9-10,16-17,20-21,24-27,29-30H,7-8,11-12H2,1-6H3/t16-,17+,20+,21+/m0/s1
InChIKeyOOCXGPNRMVVAPT-XWDORNJCSA-N
XLogP0.90
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 50.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 174350631
2-[carboxy-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]methyl]sulfanyl-2-hydroxyacetic acid
CID 54311988
1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 58798051
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
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
(5,5-dihydroxy-3,3,4,4-tetramethylpentyl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 57264386
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101320184

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 87968757) is [(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)cc(C(C)(C)C)c1O.
What is the InChIKey of [(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is OOCXGPNRMVVAPT-XWDORNJCSA-N. The full InChI is InChI=1S/C23H38O8/c1-22(2,3)14-9-13(10-15(19(14)29)23(4,5)6)7-8-18(28)31-21(17(27)12-25)20(30)16(26)11-24/h9-10,16-17,20-21,24-27,29-30H,7-8,11-12H2,1-6H3/t16-,17+,20+,21+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 442.55 g/mol, XLogP of 0.90, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 87968757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).