[(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate

C12H18O5 — CID 102157027

IUPAC[(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate
SMILESC=CC[C@@H]1OC(C)(C)O[C@H]1[C@@H](C=O)OC(C)=O
InChIInChI=1S/C12H18O5/c1-5-6-9-11(17-12(3,4)16-9)10(7-13)15-8(2)14/h5,7,9-11H,1,6H2,2-4H3/t9-,10+,11+/m0/s1
InChIKeyQMPIPHDQRGPWBP-HBNTYKKESA-N
MW242.27 g/mol
LogP1.21
Rot. Bonds5

About [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate

[(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate (PubChem CID 102157027) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate
PubChem CID102157027
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate
SMILESC=CC[C@@H]1OC(C)(C)O[C@H]1[C@@H](C=O)OC(C)=O
InChIInChI=1S/C12H18O5/c1-5-6-9-11(17-12(3,4)16-9)10(7-13)15-8(2)14/h5,7,9-11H,1,6H2,2-4H3/t9-,10+,11+/m0/s1
InChIKeyQMPIPHDQRGPWBP-HBNTYKKESA-N
XLogP1.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 24770450
Ethyl 2-(2-but-3-enyl-1,3-dioxolan-2-yl)acetate
CID 14545747
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10443763
methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 11108411
[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11359823
(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11746380
(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 59482149
methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519280
2,2-Dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 123665066

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate?
The IUPAC name of [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate (CID 102157027) is [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate?
The canonical SMILES for [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate is C=CC[C@@H]1OC(C)(C)O[C@H]1[C@@H](C=O)OC(C)=O.
What is the InChIKey of [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate?
The InChIKey is QMPIPHDQRGPWBP-HBNTYKKESA-N. The full InChI is InChI=1S/C12H18O5/c1-5-6-9-11(17-12(3,4)16-9)10(7-13)15-8(2)14/h5,7,9-11H,1,6H2,2-4H3/t9-,10+,11+/m0/s1.
What are the key properties of [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate?
[(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate has a molecular weight of 242.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 102157027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).