methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate

C13H26O4 — CID 11736724

IUPACmethyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate
SMILESCOC(=O)CC[C@@H](C)C[C@H](C)[C@H](O)[C@H](C)CO
InChIInChI=1S/C13H26O4/c1-9(5-6-12(15)17-4)7-10(2)13(16)11(3)8-14/h9-11,13-14,16H,5-8H2,1-4H3/t9-,10+,11-,13+/m1/s1
InChIKeyFIIYBRIFYSEKGB-XZUYRWCXSA-N
MW246.35 g/mol
LogP1.59
Rot. Bonds8

About methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate

methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate (PubChem CID 11736724) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate.

Molecular Properties

Compound Namemethyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate
PubChem CID11736724
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Namemethyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate
SMILESCOC(=O)CC[C@@H](C)C[C@H](C)[C@H](O)[C@H](C)CO
InChIInChI=1S/C13H26O4/c1-9(5-6-12(15)17-4)7-10(2)13(16)11(3)8-14/h9-11,13-14,16H,5-8H2,1-4H3/t9-,10+,11-,13+/m1/s1
InChIKeyFIIYBRIFYSEKGB-XZUYRWCXSA-N
XLogP1.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S)-5-hydroxy-4-methylpentanoate
CID 162445793
dimethyl 4-methylheptanedioate
CID 521222
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate
CID 174747594
methyl (4R)-6-methoxy-4-methylhexanoate
CID 10931927
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 4-methyl-6-oxohexanoate
CID 24976623
methyl (E,5S,6S,7S)-6,8-dihydroxy-4,5,7-trimethyloct-3-enoate
CID 11195586
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
methyl 4,11-dimethyldodecanoate
CID 139586473
methyl (4R)-4-ethyl-6-hydroxyhexanoate
CID 118890197

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate?
The IUPAC name of methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate (CID 11736724) is methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate.
What is the SMILES notation for methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate?
The canonical SMILES for methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate is COC(=O)CC[C@@H](C)C[C@H](C)[C@H](O)[C@H](C)CO.
What is the InChIKey of methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate?
The InChIKey is FIIYBRIFYSEKGB-XZUYRWCXSA-N. The full InChI is InChI=1S/C13H26O4/c1-9(5-6-12(15)17-4)7-10(2)13(16)11(3)8-14/h9-11,13-14,16H,5-8H2,1-4H3/t9-,10+,11-,13+/m1/s1.
What are the key properties of methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate?
methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate has a molecular weight of 246.35 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6S,7S,8R)-7,9-dihydroxy-4,6,8-trimethylnonanoate is sourced from PubChem (CID 11736724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).