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

C16H24O6 — CID 11162732

IUPAC[(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@H]1OC(C)(C)O[C@H]1[C@@H](C=C)OC(C)=O
InChIInChI=1S/C16H24O6/c1-7-9-13(20-11(4)18)15-14(21-16(5,6)22-15)12(8-2)19-10(3)17/h7-8,12-15H,1-2,9H2,3-6H3/t12-,13-,14+,15-/m1/s1
InChIKeyVUTGFKJNIDNNND-APIJFGDWSA-N
MW312.36 g/mol
LogP2.13
Rot. Bonds7

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

[(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate (PubChem CID 11162732) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is [(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
PubChem CID11162732
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name[(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@H]1OC(C)(C)O[C@H]1[C@@H](C=C)OC(C)=O
InChIInChI=1S/C16H24O6/c1-7-9-13(20-11(4)18)15-14(21-16(5,6)22-15)12(8-2)19-10(3)17/h7-8,12-15H,1-2,9H2,3-6H3/t12-,13-,14+,15-/m1/s1
InChIKeyVUTGFKJNIDNNND-APIJFGDWSA-N
XLogP2.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
CID 11183727
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
CID 11415222
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2S)-2-(methoxymethoxy)hex-5-enoate
CID 11508708
[2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-en-3-yl] acetate
CID 13481363
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 14351868
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (4R)-4-hydroxyhex-5-enoate
CID 45101610
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate
CID 101441099
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enyl] acetate
CID 101441101
(5S,6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyl-1,4-dioxan-2-one
CID 101952794
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] (2R)-2-(methoxymethoxy)hex-5-enoate
CID 102587914

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate?
The IUPAC name of [(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate (CID 11162732) is [(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate.
What is the SMILES notation for [(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate?
The canonical SMILES for [(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate is C=CC[C@@H](OC(C)=O)[C@H]1OC(C)(C)O[C@H]1[C@@H](C=C)OC(C)=O.
What is the InChIKey of [(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate?
The InChIKey is VUTGFKJNIDNNND-APIJFGDWSA-N. The full InChI is InChI=1S/C16H24O6/c1-7-9-13(20-11(4)18)15-14(21-16(5,6)22-15)12(8-2)19-10(3)17/h7-8,12-15H,1-2,9H2,3-6H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of [(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate?
[(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate has a molecular weight of 312.36 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5S)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate is sourced from PubChem (CID 11162732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).