dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate

C9H12Li2O4 — CID 135083615

IUPACdilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate
SMILESCC1(C)O[C@H]2[C@H]([O-])[C@H]([O-])C=C[C@H]2O1.[Li+].[Li+]
InChIInChI=1S/C9H12O4.2Li/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9;;/h3-8H,1-2H3;;/q-2;2*+1/t5-,6-,7-,8-;;/m1../s1
InChIKeyARMOINQOWNEVIX-SWVWMVOQSA-N
MW198.07 g/mol
LogP-7.46
Rot. Bonds

About dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate

dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate (PubChem CID 135083615) has the molecular formula C9H12Li2O4 and a molecular weight of 198.07 g/mol. Its IUPAC name is dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate.

Molecular Properties

Compound Namedilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate
PubChem CID135083615
Molecular FormulaC9H12Li2O4
Molecular Weight198.07 g/mol
Exact Mass198.11
IUPAC Namedilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate
SMILESCC1(C)O[C@H]2[C@H]([O-])[C@H]([O-])C=C[C@H]2O1.[Li+].[Li+]
InChIInChI=1S/C9H12O4.2Li/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9;;/h3-8H,1-2H3;;/q-2;2*+1/t5-,6-,7-,8-;;/m1../s1
InChIKeyARMOINQOWNEVIX-SWVWMVOQSA-N
XLogP-7.46
TPSA64.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.07
LogP ≤ 5-7.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate?
The IUPAC name of dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate (CID 135083615) is dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate.
What is the SMILES notation for dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate?
The canonical SMILES for dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate is CC1(C)O[C@H]2[C@H]([O-])[C@H]([O-])C=C[C@H]2O1.[Li+].[Li+].
What is the InChIKey of dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate?
The InChIKey is ARMOINQOWNEVIX-SWVWMVOQSA-N. The full InChI is InChI=1S/C9H12O4.2Li/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9;;/h3-8H,1-2H3;;/q-2;2*+1/t5-,6-,7-,8-;;/m1../s1.
What are the key properties of dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate?
dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate has a molecular weight of 198.07 g/mol, XLogP of -7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diolate is sourced from PubChem (CID 135083615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).