sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate

C21H28NaO9+ — CID 54723288

IUPACsodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
SMILESCCOC(=O)C1=C(C)C(C(=O)OC)[C@]2(C)C(C(=O)OCC)=C(O)C(C(=O)OC)[C@]12C.[Na+]
InChIInChI=1S/C21H28O9.Na/c1-8-29-18(25)12-10(3)11(16(23)27-6)20(4)14(19(26)30-9-2)15(22)13(17(24)28-7)21(12,20)5;/h11,13,22H,8-9H2,1-7H3;/q;+1/t11?,13?,20-,21+;/m1./s1
InChIKeyILZXXMIXPRWVFG-NHTZUPLHSA-N
MW447.44 g/mol
LogP-1.14
Rot. Bonds6

About sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate

sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 54723288) has the molecular formula C21H28NaO9+ and a molecular weight of 447.44 g/mol. Its IUPAC name is sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Namesodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
PubChem CID54723288
Molecular FormulaC21H28NaO9+
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Namesodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
SMILESCCOC(=O)C1=C(C)C(C(=O)OC)[C@]2(C)C(C(=O)OCC)=C(O)C(C(=O)OC)[C@]12C.[Na+]
InChIInChI=1S/C21H28O9.Na/c1-8-29-18(25)12-10(3)11(16(23)27-6)20(4)14(19(26)30-9-2)15(22)13(17(24)28-7)21(12,20)5;/h11,13,22H,8-9H2,1-7H3;/q;+1/t11?,13?,20-,21+;/m1./s1
InChIKeyILZXXMIXPRWVFG-NHTZUPLHSA-N
XLogP-1.14
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate (CID 54723288) is sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate is CCOC(=O)C1=C(C)C(C(=O)OC)[C@]2(C)C(C(=O)OCC)=C(O)C(C(=O)OC)[C@]12C.[Na+].
What is the InChIKey of sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is ILZXXMIXPRWVFG-NHTZUPLHSA-N. The full InChI is InChI=1S/C21H28O9.Na/c1-8-29-18(25)12-10(3)11(16(23)27-6)20(4)14(19(26)30-9-2)15(22)13(17(24)28-7)21(12,20)5;/h11,13,22H,8-9H2,1-7H3;/q;+1/t11?,13?,20-,21+;/m1./s1.
What are the key properties of sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 447.44 g/mol, XLogP of -1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-O,6-O-diethyl 1-O,4-O-dimethyl (3aS,6aS)-2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 54723288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).