[(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate

C12H14O7 — CID 134895968

IUPAC[(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate
SMILESC=CCC(=O)OC[C@]1(OC(C)=O)OC(=O)C=C(C)O1
InChIInChI=1S/C12H14O7/c1-4-5-10(14)16-7-12(18-9(3)13)17-8(2)6-11(15)19-12/h4,6H,1,5,7H2,2-3H3/t12-/m0/s1
InChIKeyMJNJIALERUBKAM-LBPRGKRZSA-N
MW270.24 g/mol
LogP0.80
Rot. Bonds5

About [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate

[(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate (PubChem CID 134895968) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate
PubChem CID134895968
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name[(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate
SMILESC=CCC(=O)OC[C@]1(OC(C)=O)OC(=O)C=C(C)O1
InChIInChI=1S/C12H14O7/c1-4-5-10(14)16-7-12(18-9(3)13)17-8(2)6-11(15)19-12/h4,6H,1,5,7H2,2-3H3/t12-/m0/s1
InChIKeyMJNJIALERUBKAM-LBPRGKRZSA-N
XLogP0.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2,2-dimethyl-5-prop-2-enoxy-4H-1,3-dioxine-6-carboxylate
CID 134859094
prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 162408943
ethyl (6-oxo-3,6-dihydro-2H-pyran-3-yl) carbonate
CID 172418800
[2-(Acetyloxymethyl)-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl acetate
CID 21576592
Nppupqlousnhfr-uhfffaoysa-
CID 21576603
Ethyl 2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetate
CID 12040395
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl pent-2-enoate
CID 53919776
CID 58904307
CID 58904307
6-(Methoxymethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 118595300
2,2-Diethyl-6-(methoxymethyl)-4H-1,3-dioxin-4-one
CID 118595311
1-O-methyl 4-O-[(2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 132228189
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E)-pent-2-enoate
CID 140363196

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate?
The IUPAC name of [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate (CID 134895968) is [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate.
What is the SMILES notation for [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate?
The canonical SMILES for [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate is C=CCC(=O)OC[C@]1(OC(C)=O)OC(=O)C=C(C)O1.
What is the InChIKey of [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate?
The InChIKey is MJNJIALERUBKAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14O7/c1-4-5-10(14)16-7-12(18-9(3)13)17-8(2)6-11(15)19-12/h4,6H,1,5,7H2,2-3H3/t12-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate?
[(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate has a molecular weight of 270.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-4-methyl-6-oxo-1,3-dioxin-2-yl]methyl but-3-enoate is sourced from PubChem (CID 134895968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).