1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

C13H22O3 — CID 102417852

IUPAC1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)(C)O[C@@H]1C1CCCCC1
InChIInChI=1S/C13H22O3/c1-9(14)11-12(16-13(2,3)15-11)10-7-5-4-6-8-10/h10-12H,4-8H2,1-3H3/t11-,12-/m1/s1
InChIKeyWUNINVJUUQWFBC-VXGBXAGGSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds2

About 1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 102417852) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
PubChem CID102417852
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)(C)O[C@@H]1C1CCCCC1
InChIInChI=1S/C13H22O3/c1-9(14)11-12(16-13(2,3)15-11)10-7-5-4-6-8-10/h10-12H,4-8H2,1-3H3/t11-,12-/m1/s1
InChIKeyWUNINVJUUQWFBC-VXGBXAGGSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5S)-4-N,5-N-dicyclohexyl-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxamide
CID 981369
1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 118214818
acetic acid;cyclohexylcyclohexane
CID 67293698
tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate
CID 91007884
2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone
CID 59059709
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
(1S,2R,6S,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
CID 12513637
3-cyclododecyl-2,2-dimethyloxirane
CID 84820740
(E)-3-(dimethylamino)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 101272679

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (CID 102417852) is 1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is CC(=O)[C@H]1OC(C)(C)O[C@@H]1C1CCCCC1.
What is the InChIKey of 1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The InChIKey is WUNINVJUUQWFBC-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(14)11-12(16-13(2,3)15-11)10-7-5-4-6-8-10/h10-12H,4-8H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 226.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 102417852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).