[(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate

C17H30O3 — CID 11514700

IUPAC[(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate
SMILESCO[C@@H]1CCCC[C@H]1[C@]1(COC(C)=O)CCC(C)(C)C1
InChIInChI=1S/C17H30O3/c1-13(18)20-12-17(10-9-16(2,3)11-17)14-7-5-6-8-15(14)19-4/h14-15H,5-12H2,1-4H3/t14-,15-,17-/m1/s1
InChIKeyNTDZYSHPBOBGAT-BFYDXBDKSA-N
MW282.42 g/mol
LogP3.95
Rot. Bonds4

About [(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate

[(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate (PubChem CID 11514700) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate
PubChem CID11514700
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate
SMILESCO[C@@H]1CCCC[C@H]1[C@]1(COC(C)=O)CCC(C)(C)C1
InChIInChI=1S/C17H30O3/c1-13(18)20-12-17(10-9-16(2,3)11-17)14-7-5-6-8-15(14)19-4/h14-15H,5-12H2,1-4H3/t14-,15-,17-/m1/s1
InChIKeyNTDZYSHPBOBGAT-BFYDXBDKSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate?
The IUPAC name of [(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate (CID 11514700) is [(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate.
What is the SMILES notation for [(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate?
The canonical SMILES for [(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate is CO[C@@H]1CCCC[C@H]1[C@]1(COC(C)=O)CCC(C)(C)C1.
What is the InChIKey of [(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate?
The InChIKey is NTDZYSHPBOBGAT-BFYDXBDKSA-N. The full InChI is InChI=1S/C17H30O3/c1-13(18)20-12-17(10-9-16(2,3)11-17)14-7-5-6-8-15(14)19-4/h14-15H,5-12H2,1-4H3/t14-,15-,17-/m1/s1.
What are the key properties of [(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate?
[(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate has a molecular weight of 282.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,2R)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methyl acetate is sourced from PubChem (CID 11514700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).