dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C11H12O6 — CID 13294461

IUPACdimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(CO)C=CC1O2
InChIInChI=1S/C11H12O6/c1-15-9(13)7-6-3-4-11(5-12,17-6)8(7)10(14)16-2/h3-4,6,12H,5H2,1-2H3
InChIKeyARIRGPHLWQOZOL-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.67
Rot. Bonds3

About dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 13294461) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID13294461
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namedimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(CO)C=CC1O2
InChIInChI=1S/C11H12O6/c1-15-9(13)7-6-3-4-11(5-12,17-6)8(7)10(14)16-2/h3-4,6,12H,5H2,1-2H3
InChIKeyARIRGPHLWQOZOL-UHFFFAOYSA-N
XLogP-0.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 304499
(3R,4S,5S)-4-hydroxy-3-[(1E,4E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hepta-1,4-dienyl]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179792
Theissenolactone C
CID 56593440
tan-2483A
CID 9859151
(2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
CID 56593441
2-(1-hydroxyprop-2-enyl)-4-[(E)-pent-1-enyl]-2,5-dihydrofuran-3-carboxylic acid
CID 56683161
methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate
CID 10038667
Theissenolactone B
CID 11148495
Waol acid
CID 102367306
Aspilactonol C
CID 139584013
Aspilactonol D
CID 139586598
Aspilactonol B
CID 139586885

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 13294461) is dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(CO)C=CC1O2.
What is the InChIKey of dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is ARIRGPHLWQOZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-15-9(13)7-6-3-4-11(5-12,17-6)8(7)10(14)16-2/h3-4,6,12H,5H2,1-2H3.
What are the key properties of dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 240.21 g/mol, XLogP of -0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 13294461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).