dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C12H14O7 — CID 100920301

IUPACdimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(CO)C=CC1(CO)O2
InChIInChI=1S/C12H14O7/c1-17-9(15)7-8(10(16)18-2)12(6-14)4-3-11(7,5-13)19-12/h3-4,13-14H,5-6H2,1-2H3
InChIKeySFXJCODEZARGNW-UHFFFAOYSA-N
MW270.24 g/mol
LogP-1.31
Rot. Bonds4

About dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 100920301) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID100920301
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Namedimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(CO)C=CC1(CO)O2
InChIInChI=1S/C12H14O7/c1-17-9(15)7-8(10(16)18-2)12(6-14)4-3-11(7,5-13)19-12/h3-4,13-14H,5-6H2,1-2H3
InChIKeySFXJCODEZARGNW-UHFFFAOYSA-N
XLogP-1.31
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate with MolForge

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Related Compounds

Dimethyl 1-(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13294461
(1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 11629952
3-Methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 73035373
dimethyl 1-(1-hydroxy(213C)ethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 135078329
(2S,3S,7aS)-3-hydroxy-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
CID 24202877
Dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 177473022
1-(Hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
CID 21844563
(Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid
CID 23198412
ethyl (3R)-3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate
CID 67328954
ethyl 3-hydroxy-3,6-dihydro-2H-pyran-4-carboxylate
CID 67329448
1-Methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
CID 89986847
Dimethyl 1-(ethoxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 121484541

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 100920301) is dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(CO)C=CC1(CO)O2.
What is the InChIKey of dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is SFXJCODEZARGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-17-9(15)7-8(10(16)18-2)12(6-14)4-3-11(7,5-13)19-12/h3-4,13-14H,5-6H2,1-2H3.
What are the key properties of dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 270.24 g/mol, XLogP of -1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-bis(hydroxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 100920301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).