dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate

C14H22O8 — CID 540044

IUPACdimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1OC(OC)C2OC(C)(C)OC12)C(=O)OC
InChIInChI=1S/C14H22O8/c1-14(2)21-9-8(20-13(19-5)10(9)22-14)6-7(11(15)17-3)12(16)18-4/h7-10,13H,6H2,1-5H3
InChIKeyMOHJGBOQBJHDNZ-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.23
Rot. Bonds5

About dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate

dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate (PubChem CID 540044) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate
PubChem CID540044
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Namedimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1OC(OC)C2OC(C)(C)OC12)C(=O)OC
InChIInChI=1S/C14H22O8/c1-14(2)21-9-8(20-13(19-5)10(9)22-14)6-7(11(15)17-3)12(16)18-4/h7-10,13H,6H2,1-5H3
InChIKeyMOHJGBOQBJHDNZ-UHFFFAOYSA-N
XLogP0.23
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate with MolForge

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Related Compounds

dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
1-[(2R,3R,5R)-5-[(3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methyloxolan-3-yl]ethanone
CID 13831275
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
ethyl 3-[(3aR,5R,6S,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101478845
ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 101478847
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
dimethyl 2-[(2S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833757
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
ethyl 2-[(3aS,6R,6aS)-4-acetyloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate
CID 135018659
6-[Bis(ethoxycarbonyl)methyl]-6-deoxy-1,2;3,4-di-O-isopropylidene-D-galactopyranose
CID 139080252

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate (CID 540044) is dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate is COC(=O)C(CC1OC(OC)C2OC(C)(C)OC12)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate?
The InChIKey is MOHJGBOQBJHDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-14(2)21-9-8(20-13(19-5)10(9)22-14)6-7(11(15)17-3)12(16)18-4/h7-10,13H,6H2,1-5H3.
What are the key properties of dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate?
dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate has a molecular weight of 318.32 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propanedioate is sourced from PubChem (CID 540044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).