methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate

C14H26O4 — CID 10611236

IUPACmethyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)CC[C@H]1C(C)[C@@H](O)CC[C@]1(C)O
InChIInChI=1S/C14H26O4/c1-9(13(16)18-4)5-6-11-10(2)12(15)7-8-14(11,3)17/h9-12,15,17H,5-8H2,1-4H3/t9-,10?,11+,12+,14+/m1/s1
InChIKeySWZPYGROUGNUQW-OMMYAERHSA-N
MW258.36 g/mol
LogP1.73
Rot. Bonds4

About methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate

methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate (PubChem CID 10611236) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate
PubChem CID10611236
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namemethyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)CC[C@H]1C(C)[C@@H](O)CC[C@]1(C)O
InChIInChI=1S/C14H26O4/c1-9(13(16)18-4)5-6-11-10(2)12(15)7-8-14(11,3)17/h9-12,15,17H,5-8H2,1-4H3/t9-,10?,11+,12+,14+/m1/s1
InChIKeySWZPYGROUGNUQW-OMMYAERHSA-N
XLogP1.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate?
The IUPAC name of methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate (CID 10611236) is methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate.
What is the SMILES notation for methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate?
The canonical SMILES for methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate is COC(=O)[C@H](C)CC[C@H]1C(C)[C@@H](O)CC[C@]1(C)O.
What is the InChIKey of methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate?
The InChIKey is SWZPYGROUGNUQW-OMMYAERHSA-N. The full InChI is InChI=1S/C14H26O4/c1-9(13(16)18-4)5-6-11-10(2)12(15)7-8-14(11,3)17/h9-12,15,17H,5-8H2,1-4H3/t9-,10?,11+,12+,14+/m1/s1.
What are the key properties of methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate?
methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate has a molecular weight of 258.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(1S,2S,5S,6S)-2,5-dihydroxy-2,6-dimethylcyclohexyl]-2-methylbutanoate is sourced from PubChem (CID 10611236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).