[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate

C12H18O6 — CID 101109016

IUPAC[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/[C@H]1COC(C)(C)O1)OC(C)=O
InChIInChI=1S/C12H18O6/c1-8(13)16-11(17-9(2)14)6-5-10-7-15-12(3,4)18-10/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-/m0/s1
InChIKeyXLVOODUQMVSYST-PORFMDCZSA-N
MW258.27 g/mol
LogP1.15
Rot. Bonds4

About [(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate

[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate (PubChem CID 101109016) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
PubChem CID101109016
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/[C@H]1COC(C)(C)O1)OC(C)=O
InChIInChI=1S/C12H18O6/c1-8(13)16-11(17-9(2)14)6-5-10-7-15-12(3,4)18-10/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-/m0/s1
InChIKeyXLVOODUQMVSYST-PORFMDCZSA-N
XLogP1.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12861744
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-1-en-3-one
CID 71339409
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
CID 71352243
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] ethyl carbonate
CID 102039785
3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal
CID 72833007
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate
CID 71174193
4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane
CID 72828688
(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylidenepent-4-enenitrile
CID 45097166
(4S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-1,3-dioxolane
CID 89090378
2,2,2-trichloro-N-[(E,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-en-3-yl]acetamide
CID 15738404

Frequently Asked Questions

What is the IUPAC name of [(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
The IUPAC name of [(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate (CID 101109016) is [(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate is CC(=O)OC(/C=C/[C@H]1COC(C)(C)O1)OC(C)=O.
What is the InChIKey of [(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
The InChIKey is XLVOODUQMVSYST-PORFMDCZSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(13)16-11(17-9(2)14)6-5-10-7-15-12(3,4)18-10/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-/m0/s1.
What are the key properties of [(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate has a molecular weight of 258.27 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate is sourced from PubChem (CID 101109016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).