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

C12H22O3 — CID 59163728

IUPAC1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)C(C)C
InChIInChI=1S/C12H22O3/c1-7(2)8(3)10-11(9(4)13)15-12(5,6)14-10/h7-8,10-11H,1-6H3/t8-,10+,11+/m0/s1
InChIKeyBEWSNEMPICDUNG-JMJZKYOTSA-N
MW214.30 g/mol
LogP2.39
Rot. Bonds3

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

1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone (PubChem CID 59163728) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone
PubChem CID59163728
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)C(C)C
InChIInChI=1S/C12H22O3/c1-7(2)8(3)10-11(9(4)13)15-12(5,6)14-10/h7-8,10-11H,1-6H3/t8-,10+,11+/m0/s1
InChIKeyBEWSNEMPICDUNG-JMJZKYOTSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone (CID 59163728) is 1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone is CC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](C)C(C)C.
What is the InChIKey of 1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone?
The InChIKey is BEWSNEMPICDUNG-JMJZKYOTSA-N. The full InChI is InChI=1S/C12H22O3/c1-7(2)8(3)10-11(9(4)13)15-12(5,6)14-10/h7-8,10-11H,1-6H3/t8-,10+,11+/m0/s1.
What are the key properties of 1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone?
1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone has a molecular weight of 214.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 59163728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).