[(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate

C14H24O4 — CID 124934802

IUPAC[(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H](C(C)(C)C)C[C@H]1OC(C)=O
InChIInChI=1S/C14H24O4/c1-9(15)17-12-7-6-11(14(3,4)5)8-13(12)18-10(2)16/h11-13H,6-8H2,1-5H3/t11-,12+,13+/m0/s1
InChIKeyCYCAUWWXYWATRT-YNEHKIRRSA-N
MW256.34 g/mol
LogP2.70
Rot. Bonds2

About [(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate

[(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate (PubChem CID 124934802) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate
PubChem CID124934802
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H](C(C)(C)C)C[C@H]1OC(C)=O
InChIInChI=1S/C14H24O4/c1-9(15)17-12-7-6-11(14(3,4)5)8-13(12)18-10(2)16/h11-13H,6-8H2,1-5H3/t11-,12+,13+/m0/s1
InChIKeyCYCAUWWXYWATRT-YNEHKIRRSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate?
The IUPAC name of [(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate (CID 124934802) is [(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate is CC(=O)O[C@@H]1CC[C@H](C(C)(C)C)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate?
The InChIKey is CYCAUWWXYWATRT-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H24O4/c1-9(15)17-12-7-6-11(14(3,4)5)8-13(12)18-10(2)16/h11-13H,6-8H2,1-5H3/t11-,12+,13+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate?
[(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate has a molecular weight of 256.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-acetyloxy-4-tert-butylcyclohexyl] acetate is sourced from PubChem (CID 124934802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).