disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C8H8Na2O5 — CID 8519

IUPACdisodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C([O-])C1C2CCC(O2)C1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyXRHVZWWRFMCBAZ-UHFFFAOYSA-L
MW230.13 g/mol
LogP-8.71
Rot. Bonds2

About disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 8519) has the molecular formula C8H8Na2O5 and a molecular weight of 230.13 g/mol. Its IUPAC name is disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedisodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID8519
Molecular FormulaC8H8Na2O5
Molecular Weight230.13 g/mol
Exact Mass230.02
IUPAC Namedisodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C([O-])C1C2CCC(O2)C1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyXRHVZWWRFMCBAZ-UHFFFAOYSA-L
XLogP-8.71
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 5-8.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Endothall
CID 168842
Norcantharidin
CID 9877482
Endothal disodium salt
CID 44318676
4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-
CID 93004
Endothal dipotassium salt
CID 76970240
Palasonin
CID 198727
rel-(1R,2S,3R,4S)-2,3-Dimethyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid
CID 121475
3,6-endo-Oxohexahydrophthalic acid
CID 3225
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, (endo,exo)-
CID 166776
Cantharidic_acid
CID 2544
(4R,7S)-Hexahydro-4,7-epoxyisobenzofuran-1,3-dione
CID 6852411
2-Methyl-4,10-dioxa-tricyclo[5.2.1.0*2,6*]decane-3,5-dione
CID 44271201

Frequently Asked Questions

What is the IUPAC name of disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 8519) is disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is O=C([O-])C1C2CCC(O2)C1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is XRHVZWWRFMCBAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 230.13 g/mol, XLogP of -8.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 8519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).