cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid

C12H18O6 — CID 101093192

IUPACcis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)O[C@H]1CC(C(=O)O)C[C@@H](OC(C)=O)C1C
InChIInChI=1S/C12H18O6/c1-6-10(17-7(2)13)4-9(12(15)16)5-11(6)18-8(3)14/h6,9-11H,4-5H2,1-3H3,(H,15,16)/t6?,9?,10-,11+
InChIKeyDWDWPICAEBNUTG-SVQVAAHESA-N
MW258.27 g/mol
LogP0.98
Rot. Bonds3

About cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid

cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid (PubChem CID 101093192) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
PubChem CID101093192
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namecis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)O[C@H]1CC(C(=O)O)C[C@@H](OC(C)=O)C1C
InChIInChI=1S/C12H18O6/c1-6-10(17-7(2)13)4-9(12(15)16)5-11(6)18-8(3)14/h6,9-11H,4-5H2,1-3H3,(H,15,16)/t6?,9?,10-,11+
InChIKeyDWDWPICAEBNUTG-SVQVAAHESA-N
XLogP0.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(1R,3S,4S)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 146636334
[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
CID 129224577
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
3,4,5-trimethoxycyclohexane-1-carboxylic acid
CID 18688040
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
3-methylcyclobutane-1-carboxylic acid
CID 3044406
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) acetate;phosphanide
CID 162013493
(2-ethyl-4-methylcyclopentyl) acetate
CID 153203207

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid (CID 101093192) is cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid is CC(=O)O[C@H]1CC(C(=O)O)C[C@@H](OC(C)=O)C1C.
What is the InChIKey of cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is DWDWPICAEBNUTG-SVQVAAHESA-N. The full InChI is InChI=1S/C12H18O6/c1-6-10(17-7(2)13)4-9(12(15)16)5-11(6)18-8(3)14/h6,9-11H,4-5H2,1-3H3,(H,15,16)/t6?,9?,10-,11+.
What are the key properties of cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid?
cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 101093192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).