[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate

C14H24O4 — CID 129224577

IUPAC[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
SMILESCC(=O)OCC1C[C@@H](OC(C)=O)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C14H24O4/c1-8-9(2)13(7-17-11(4)15)6-14(10(8)3)18-12(5)16/h8-10,13-14H,6-7H2,1-5H3/t8-,9+,10?,13?,14+/m0/s1
InChIKeyLGSYJBBVVWRLTA-LRSHGFSISA-N
MW256.34 g/mol
LogP2.41
Rot. Bonds3

About [(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate

[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate (PubChem CID 129224577) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
PubChem CID129224577
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
SMILESCC(=O)OCC1C[C@@H](OC(C)=O)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C14H24O4/c1-8-9(2)13(7-17-11(4)15)6-14(10(8)3)18-12(5)16/h8-10,13-14H,6-7H2,1-5H3/t8-,9+,10?,13?,14+/m0/s1
InChIKeyLGSYJBBVVWRLTA-LRSHGFSISA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate
CID 58326005
(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate
CID 66603334
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
CID 101093192
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid
CID 134874215
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
CID 7367089

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate (CID 129224577) is [(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate is CC(=O)OCC1C[C@@H](OC(C)=O)C(C)[C@@H](C)[C@H]1C.
What is the InChIKey of [(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate?
The InChIKey is LGSYJBBVVWRLTA-LRSHGFSISA-N. The full InChI is InChI=1S/C14H24O4/c1-8-9(2)13(7-17-11(4)15)6-14(10(8)3)18-12(5)16/h8-10,13-14H,6-7H2,1-5H3/t8-,9+,10?,13?,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate?
[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate has a molecular weight of 256.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate is sourced from PubChem (CID 129224577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).