1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one

C10H16O4 — CID 118214818

IUPAC1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
SMILESCCC(=O)[C@H]1OC(C)(C)O[C@H]1C(C)=O
InChIInChI=1S/C10H16O4/c1-5-7(12)9-8(6(2)11)13-10(3,4)14-9/h8-9H,5H2,1-4H3/t8-,9+/m0/s1
InChIKeyCMARRZLKPNOYSV-DTWKUNHWSA-N
MW200.23 g/mol
LogP1.07
Rot. Bonds3

About 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one

1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one (PubChem CID 118214818) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
PubChem CID118214818
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
SMILESCCC(=O)[C@H]1OC(C)(C)O[C@H]1C(C)=O
InChIInChI=1S/C10H16O4/c1-5-7(12)9-8(6(2)11)13-10(3,4)14-9/h8-9H,5H2,1-4H3/t8-,9+/m0/s1
InChIKeyCMARRZLKPNOYSV-DTWKUNHWSA-N
XLogP1.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 126711987
1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
CID 23242978
methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 76718826
1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one
CID 15197386
(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10583365
1-[(4S,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 102417852
1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11471775
4-N,5-N,2,2-tetramethyl-1,3-dioxolane-4,5-dicarboxamide
CID 3809731
ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate
CID 159194650
CID 140672703
CID 140672703
(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11601660
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The IUPAC name of 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one (CID 118214818) is 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The canonical SMILES for 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one is CCC(=O)[C@H]1OC(C)(C)O[C@H]1C(C)=O.
What is the InChIKey of 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
The InChIKey is CMARRZLKPNOYSV-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-7(12)9-8(6(2)11)13-10(3,4)14-9/h8-9H,5H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one?
1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one has a molecular weight of 200.23 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one is sourced from PubChem (CID 118214818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).