(3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate

C13H26O6 — CID 155083507

IUPAC(3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate
SMILESCOC(COC(=O)CC(C)(C)C)C(O)C(O)C(C)O
InChIInChI=1S/C13H26O6/c1-8(14)11(16)12(17)9(18-5)7-19-10(15)6-13(2,3)4/h8-9,11-12,14,16-17H,6-7H2,1-5H3
InChIKeyPOZJQSXBESETTH-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.08
Rot. Bonds7

About (3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate

(3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate (PubChem CID 155083507) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is (3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate
PubChem CID155083507
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Name(3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate
SMILESCOC(COC(=O)CC(C)(C)C)C(O)C(O)C(C)O
InChIInChI=1S/C13H26O6/c1-8(14)11(16)12(17)9(18-5)7-19-10(15)6-13(2,3)4/h8-9,11-12,14,16-17H,6-7H2,1-5H3
InChIKeyPOZJQSXBESETTH-UHFFFAOYSA-N
XLogP0.08
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dihydroxy-2-methylpentyl) 7,8-dihydroxy-3,3,5,5,10,10,12,12-octamethyltridecanoate
CID 123766006
1-iodoethyl 3,3-dimethylbutanoate
CID 18929064
[(2S,3S,4S,5S)-2,3,4,5-tetrahydroxyhexyl] 2-aminoacetate
CID 175926950
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
bis(2-methylbutyl) 3,3-dimethylpentanedioate
CID 90282141
(2R,3S,4R,5R)-4-hydroxy-2,3,5,6-tetramethoxyhexanamide
CID 54343689
(4-acetyloxy-3-hydroxy-2-methoxyhexyl) acetate
CID 139334876
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834
1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
CID 122660932
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911
2-methylpropyl 3,3-dimethylpent-4-enoate
CID 71371395
3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
CID 54039379

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate?
The IUPAC name of (3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate (CID 155083507) is (3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate?
The canonical SMILES for (3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate is COC(COC(=O)CC(C)(C)C)C(O)C(O)C(C)O.
What is the InChIKey of (3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate?
The InChIKey is POZJQSXBESETTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O6/c1-8(14)11(16)12(17)9(18-5)7-19-10(15)6-13(2,3)4/h8-9,11-12,14,16-17H,6-7H2,1-5H3.
What are the key properties of (3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate?
(3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate has a molecular weight of 278.34 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxy-2-methoxyhexyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 155083507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).