methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate

C11H22O4 — CID 131850574

IUPACmethyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate
SMILESCOC(=O)CCC[C@@H](O)[C@@H](O)C(C)(C)C
InChIInChI=1S/C11H22O4/c1-11(2,3)10(14)8(12)6-5-7-9(13)15-4/h8,10,12,14H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyOQSSCCFEGQBYEY-PSASIEDQSA-N
MW218.29 g/mol
LogP1.10
Rot. Bonds5

About methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate

methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate (PubChem CID 131850574) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate.

Molecular Properties

Compound Namemethyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate
PubChem CID131850574
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Namemethyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate
SMILESCOC(=O)CCC[C@@H](O)[C@@H](O)C(C)(C)C
InChIInChI=1S/C11H22O4/c1-11(2,3)10(14)8(12)6-5-7-9(13)15-4/h8,10,12,14H,5-7H2,1-4H3/t8-,10-/m1/s1
InChIKeyOQSSCCFEGQBYEY-PSASIEDQSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate?
The IUPAC name of methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate (CID 131850574) is methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate.
What is the SMILES notation for methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate?
The canonical SMILES for methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate is COC(=O)CCC[C@@H](O)[C@@H](O)C(C)(C)C.
What is the InChIKey of methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate?
The InChIKey is OQSSCCFEGQBYEY-PSASIEDQSA-N. The full InChI is InChI=1S/C11H22O4/c1-11(2,3)10(14)8(12)6-5-7-9(13)15-4/h8,10,12,14H,5-7H2,1-4H3/t8-,10-/m1/s1.
What are the key properties of methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate?
methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate has a molecular weight of 218.29 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate is sourced from PubChem (CID 131850574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).