sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione

C24H32NaO4+ — CID 46213958

IUPACsodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@H]2CC3(C[C@H]2C1=O)OC(C)CC(C)O3.[Na+]
InChIInChI=1S/C24H32O4.Na/c1-6-16-8-13(3)9-17(7-2)20(16)21-22(25)18-11-24(12-19(18)23(21)26)27-14(4)10-15(5)28-24;/h8-9,14-15,18-19,21H,6-7,10-12H2,1-5H3;/q;+1/t14?,15?,18-,19+,21?,24?;
InChIKeyDWRPNPIFFFJZCZ-AKEGLFKLSA-N
MW407.51 g/mol
LogP1.30
Rot. Bonds3

About sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione

sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione (PubChem CID 46213958) has the molecular formula C24H32NaO4+ and a molecular weight of 407.51 g/mol. Its IUPAC name is sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione.

Molecular Properties

Compound Namesodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione
PubChem CID46213958
Molecular FormulaC24H32NaO4+
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Namesodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@H]2CC3(C[C@H]2C1=O)OC(C)CC(C)O3.[Na+]
InChIInChI=1S/C24H32O4.Na/c1-6-16-8-13(3)9-17(7-2)20(16)21-22(25)18-11-24(12-19(18)23(21)26)27-14(4)10-15(5)28-24;/h8-9,14-15,18-19,21H,6-7,10-12H2,1-5H3;/q;+1/t14?,15?,18-,19+,21?,24?;
InChIKeyDWRPNPIFFFJZCZ-AKEGLFKLSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione?
The IUPAC name of sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione (CID 46213958) is sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione.
What is the SMILES notation for sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione?
The canonical SMILES for sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione is CCc1cc(C)cc(CC)c1C1C(=O)[C@H]2CC3(C[C@H]2C1=O)OC(C)CC(C)O3.[Na+].
What is the InChIKey of sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione?
The InChIKey is DWRPNPIFFFJZCZ-AKEGLFKLSA-N. The full InChI is InChI=1S/C24H32O4.Na/c1-6-16-8-13(3)9-17(7-2)20(16)21-22(25)18-11-24(12-19(18)23(21)26)27-14(4)10-15(5)28-24;/h8-9,14-15,18-19,21H,6-7,10-12H2,1-5H3;/q;+1/t14?,15?,18-,19+,21?,24?;.
What are the key properties of sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione?
sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione has a molecular weight of 407.51 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione is sourced from PubChem (CID 46213958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).