methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C9H14O6 — CID 155932140

IUPACmethyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O/C1=C(\O)OC
InChIInChI=1S/C9H14O6/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4/h5,11H,1-4H3/b8-6+/t5-/m1/s1
InChIKeyCSVCTCHBJBVOLY-KITRQZPWSA-N
MW218.20 g/mol
LogP0.68
Rot. Bonds2

About methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 155932140) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID155932140
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namemethyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O/C1=C(\O)OC
InChIInChI=1S/C9H14O6/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4/h5,11H,1-4H3/b8-6+/t5-/m1/s1
InChIKeyCSVCTCHBJBVOLY-KITRQZPWSA-N
XLogP0.68
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-2,2-dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylate
CID 135038220
lithium (E)-methoxy-[(5R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]methanolate
CID 155932139
4-(hydroxymethyl)-2,2-dimethyl-6aH-furo[3,4-d][1,3]dioxol-6-one
CID 69219861
(6aR)-2,2-dimethyl-6aH-furo[3,4-d][1,3]dioxol-6-one
CID 69405528
(6aR)-4-(hydroxymethyl)-2,2-dimethyl-6aH-furo[3,4-d][1,3]dioxol-6-one
CID 91244182
(6aS)-2,2-dimethyl-6aH-furo[3,4-d][1,3]dioxol-6-one
CID 118596448
2,2-Dimethyl-5-(oxomethylidene)-1,3-dioxolane-4-carboxylic acid
CID 141159888
(4-acetyloxy-2-oxo-3H-furan-3-yl) acetate
CID 145831786
3,4-diethoxy-3H-furan-2-one
CID 150170529
2-(1,3-Dioxol-4-yl)-2-methoxyacetic acid
CID 153916401
methyl (4S,5E)-5-[methoxy(trimethylsilyloxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10493728
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-4-methoxy-3H-furan-2-one
CID 20979787

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 155932140) is methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O/C1=C(\O)OC.
What is the InChIKey of methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is CSVCTCHBJBVOLY-KITRQZPWSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2)14-5(7(10)12-3)6(15-9)8(11)13-4/h5,11H,1-4H3/b8-6+/t5-/m1/s1.
What are the key properties of methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 218.20 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5E)-5-[hydroxy(methoxy)methylidene]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 155932140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).