[(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate

C14H28O5 — CID 162953258

IUPAC[(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
SMILESCC[C@@H](O)[C@@](C)(O)[C@H](O)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C14H28O5/c1-7-10(15)14(6,18)11(16)9(2)8-19-12(17)13(3,4)5/h9-11,15-16,18H,7-8H2,1-6H3/t9-,10+,11+,14+/m0/s1
InChIKeyPIQOUSUBXZWSBG-ICUOPCATSA-N
MW276.37 g/mol
LogP1.09
Rot. Bonds6

About [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate

[(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate (PubChem CID 162953258) has the molecular formula C14H28O5 and a molecular weight of 276.37 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
PubChem CID162953258
Molecular FormulaC14H28O5
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Name[(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
SMILESCC[C@@H](O)[C@@](C)(O)[C@H](O)[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C14H28O5/c1-7-10(15)14(6,18)11(16)9(2)8-19-12(17)13(3,4)5/h9-11,15-16,18H,7-8H2,1-6H3/t9-,10+,11+,14+/m0/s1
InChIKeyPIQOUSUBXZWSBG-ICUOPCATSA-N
XLogP1.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
2,3,5-trimethylheptyl 2-hydroxy-2-methylpropanoate
CID 166505142
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
4-methyloctane-3,4,5,6-tetrol
CID 135222471
bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury
CID 11364251
[(2S)-2-amino-3-methylbutyl] 2,2-dimethylpropanoate
CID 89201508
[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate
CID 10875917
[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
CID 171348747
[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
2-hydroxypropyl 2-hydroxy-2,3-dimethylpentanoate
CID 90020250
N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate
CID 87633887

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate (CID 162953258) is [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate is CC[C@@H](O)[C@@](C)(O)[C@H](O)[C@@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate?
The InChIKey is PIQOUSUBXZWSBG-ICUOPCATSA-N. The full InChI is InChI=1S/C14H28O5/c1-7-10(15)14(6,18)11(16)9(2)8-19-12(17)13(3,4)5/h9-11,15-16,18H,7-8H2,1-6H3/t9-,10+,11+,14+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate?
[(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate has a molecular weight of 276.37 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-3,4,5-trihydroxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162953258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).