6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid

C25H46O11 — CID 164983377

IUPAC6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1C(O)C(O)C(O)C(C(=O)O)C1C(C)(C)C.CC(C)(C)C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C15H28O5.C10H18O6/c1-14(2,3)8-7(13(19)20)10(16)12(18)11(17)9(8)15(4,5)6;1-10(2,3)8-6(13)4(11)5(12)7(16-8)9(14)15/h7-12,16-18H,1-6H3,(H,19,20);4-8,11-13H,1-3H3,(H,14,15)
InChIKeyFUTGCWGDBSNEIM-UHFFFAOYSA-N
MW522.63 g/mol
LogP0.08
Rot. Bonds2

About 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid

6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 164983377) has the molecular formula C25H46O11 and a molecular weight of 522.63 g/mol. Its IUPAC name is 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid
PubChem CID164983377
Molecular FormulaC25H46O11
Molecular Weight522.63 g/mol
Exact Mass522.30
IUPAC Name6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1C(O)C(O)C(O)C(C(=O)O)C1C(C)(C)C.CC(C)(C)C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C15H28O5.C10H18O6/c1-14(2,3)8-7(13(19)20)10(16)12(18)11(17)9(8)15(4,5)6;1-10(2,3)8-6(13)4(11)5(12)7(16-8)9(14)15/h7-12,16-18H,1-6H3,(H,19,20);4-8,11-13H,1-3H3,(H,14,15)
InChIKeyFUTGCWGDBSNEIM-UHFFFAOYSA-N
XLogP0.08
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 50.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 167117111
(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid
CID 167018981
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2S,3R,5R)-2-tert-butyl-6-methyloxane-3,4,5-triol
CID 58716381
2-tert-butyl-6-(trifluoromethyl)oxane-3,4,5-triol
CID 146643726
(2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 100973865

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid (CID 164983377) is 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid is CC(C)(C)C1C(O)C(O)C(O)C(C(=O)O)C1C(C)(C)C.CC(C)(C)C1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is FUTGCWGDBSNEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5.C10H18O6/c1-14(2,3)8-7(13(19)20)10(16)12(18)11(17)9(8)15(4,5)6;1-10(2,3)8-6(13)4(11)5(12)7(16-8)9(14)15/h7-12,16-18H,1-6H3,(H,19,20);4-8,11-13H,1-3H3,(H,14,15).
What are the key properties of 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid?
6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 522.63 g/mol, XLogP of 0.08, 2 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 164983377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).