[(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate

C11H14O7 — CID 10956235

IUPAC[(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate
SMILESC=C1C(=O)O[C@H](COC(C)=O)O[C@@H]1COC(C)=O
InChIInChI=1S/C11H14O7/c1-6-9(4-15-7(2)12)17-10(18-11(6)14)5-16-8(3)13/h9-10H,1,4-5H2,2-3H3/t9-,10-/m1/s1
InChIKeyYCNFLULQHMTVCD-NXEZZACHSA-N
MW258.23 g/mol
LogP-0.06
Rot. Bonds4

About [(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate

[(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate (PubChem CID 10956235) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is [(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate
PubChem CID10956235
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Name[(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate
SMILESC=C1C(=O)O[C@H](COC(C)=O)O[C@@H]1COC(C)=O
InChIInChI=1S/C11H14O7/c1-6-9(4-15-7(2)12)17-10(18-11(6)14)5-16-8(3)13/h9-10H,1,4-5H2,2-3H3/t9-,10-/m1/s1
InChIKeyYCNFLULQHMTVCD-NXEZZACHSA-N
XLogP-0.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethyl-5-methylene-1,3-dioxan-4-one
CID 14660894
(2R,6R)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one
CID 10909670
2-Tert-butyl-6-methyl-5-methylidene-1,3-dioxan-4-one
CID 546125
1,3-Dioxan-4-one, 2-(1,1-dimethylethyl)-6-methyl-5-methylene-, cis-(+/-)-
CID 14739241
4,4-Dibutoxy-2-ethoxycarbonyl-3-hydroxy-1-butene
CID 14419668
(2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one
CID 14660893
methyl 2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 16092781
1-Ethoxyethyl 3-ethoxy-2-methylidenebutanoate
CID 19772554
Methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate
CID 20770141
[3-[(6-Methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 59638093
[3-[(5,6-Dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 59638222
Prop-2-enoxymethyl 2-(1,4-dioxan-2-yl)prop-2-enoate
CID 66662623

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate?
The IUPAC name of [(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate (CID 10956235) is [(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate.
What is the SMILES notation for [(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate?
The canonical SMILES for [(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate is C=C1C(=O)O[C@H](COC(C)=O)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate?
The InChIKey is YCNFLULQHMTVCD-NXEZZACHSA-N. The full InChI is InChI=1S/C11H14O7/c1-6-9(4-15-7(2)12)17-10(18-11(6)14)5-16-8(3)13/h9-10H,1,4-5H2,2-3H3/t9-,10-/m1/s1.
What are the key properties of [(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate?
[(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate has a molecular weight of 258.23 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate is sourced from PubChem (CID 10956235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).