disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C10H12Na2O5 — CID 3035329

IUPACdisodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC[C@]1(C(=O)[O-])[C@H]2CC[C@H](O2)[C@@]1(C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H14O5.2Na/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14;;/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14);;/q;2*+1/p-2/t5-,6+,9-,10+;;
InChIKeyJFALSOLNDKMHAL-AURYQDOYSA-L
MW258.18 g/mol
LogP-7.93
Rot. Bonds2

About disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 3035329) has the molecular formula C10H12Na2O5 and a molecular weight of 258.18 g/mol. Its IUPAC name is disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedisodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID3035329
Molecular FormulaC10H12Na2O5
Molecular Weight258.18 g/mol
Exact Mass258.05
IUPAC Namedisodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC[C@]1(C(=O)[O-])[C@H]2CC[C@H](O2)[C@@]1(C)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H14O5.2Na/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14;;/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14);;/q;2*+1/p-2/t5-,6+,9-,10+;;
InChIKeyJFALSOLNDKMHAL-AURYQDOYSA-L
XLogP-7.93
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 5-7.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 3035329) is disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is C[C@]1(C(=O)[O-])[C@H]2CC[C@H](O2)[C@@]1(C)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is JFALSOLNDKMHAL-AURYQDOYSA-L. The full InChI is InChI=1S/C10H14O5.2Na/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14;;/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14);;/q;2*+1/p-2/t5-,6+,9-,10+;;.
What are the key properties of disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 258.18 g/mol, XLogP of -7.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1S,2S,3R,4R)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 3035329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).