diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate

C14H20O7 — CID 540028

IUPACdiethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC2C1OC(C)(O)C2C(=O)OCC
InChIInChI=1S/C14H20O7/c1-5-18-12(15)8-7(3)20-11-9(13(16)19-6-2)14(4,17)21-10(8)11/h9-11,17H,5-6H2,1-4H3
InChIKeyNRMSDZSPCYDTCY-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.51
Rot. Bonds4

About diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate

diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate (PubChem CID 540028) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate
PubChem CID540028
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Namediethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC2C1OC(C)(O)C2C(=O)OCC
InChIInChI=1S/C14H20O7/c1-5-18-12(15)8-7(3)20-11-9(13(16)19-6-2)14(4,17)21-10(8)11/h9-11,17H,5-6H2,1-4H3
InChIKeyNRMSDZSPCYDTCY-UHFFFAOYSA-N
XLogP0.51
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate with MolForge

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Related Compounds

(2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582371
(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582372
methyl (3S,5R,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate
CID 162870364
methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate
CID 163195331
methyl (1Z,3R,5S,8E,11R,13S,17R)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate
CID 135020146
Deoxytetrahydro derivative
CID 54688595
ethyl (3S,3aR)-3-methoxy-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-6-carboxylate
CID 11298807
methyl (1Z,5R,8E,11S,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate
CID 23625709
Methyl 9-butyl-8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 145024588
7-Oxabicyclo[2.2.1]hept-1-ene-2,3-dicarboxylic acid
CID 149431809
methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate
CID 54679881
Methyl 8-hydroxy-6-(4-oxobutanoyl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54686633

Frequently Asked Questions

What is the IUPAC name of diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate?
The IUPAC name of diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate (CID 540028) is diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate.
What is the SMILES notation for diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate?
The canonical SMILES for diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate is CCOC(=O)C1=C(C)OC2C1OC(C)(O)C2C(=O)OCC.
What is the InChIKey of diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate?
The InChIKey is NRMSDZSPCYDTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-5-18-12(15)8-7(3)20-11-9(13(16)19-6-2)14(4,17)21-10(8)11/h9-11,17H,5-6H2,1-4H3.
What are the key properties of diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate?
diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate has a molecular weight of 300.31 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-hydroxy-2,5-dimethyl-6,6a-dihydro-3aH-furo[3,2-b]furan-3,6-dicarboxylate is sourced from PubChem (CID 540028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).