[(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate

C13H26O5 — CID 88926790

IUPAC[(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]([C@@H](O)[C@H](O)C(C)(C)C)[C@@H](C)O
InChIInChI=1S/C13H26O5/c1-7(2)12(17)18-10(8(3)14)9(15)11(16)13(4,5)6/h7-11,14-16H,1-6H3/t8-,9-,10-,11+/m1/s1
InChIKeyDEJQYEMSCGYNGE-DBIOUOCHSA-N
MW262.35 g/mol
LogP0.70
Rot. Bonds5

About [(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate

[(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate (PubChem CID 88926790) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate
PubChem CID88926790
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name[(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]([C@@H](O)[C@H](O)C(C)(C)C)[C@@H](C)O
InChIInChI=1S/C13H26O5/c1-7(2)12(17)18-10(8(3)14)9(15)11(16)13(4,5)6/h7-11,14-16H,1-6H3/t8-,9-,10-,11+/m1/s1
InChIKeyDEJQYEMSCGYNGE-DBIOUOCHSA-N
XLogP0.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate (CID 88926790) is [(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]([C@@H](O)[C@H](O)C(C)(C)C)[C@@H](C)O.
What is the InChIKey of [(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate?
The InChIKey is DEJQYEMSCGYNGE-DBIOUOCHSA-N. The full InChI is InChI=1S/C13H26O5/c1-7(2)12(17)18-10(8(3)14)9(15)11(16)13(4,5)6/h7-11,14-16H,1-6H3/t8-,9-,10-,11+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate?
[(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate has a molecular weight of 262.35 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 88926790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).