sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate

C53H104NNaO21P- — CID 162124895

About sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate

sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate (PubChem CID 162124895) has the molecular formula C53H104NNaO21P- and a molecular weight of 1145.36 g/mol. Its IUPAC name is sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate.

Molecular Properties

• Compound Name: sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate
• PubChem CID: 162124895
• Molecular Formula: C53H104NNaO21P-
• Molecular Weight: 1145.36 g/mol
• Exact Mass: 1144.67
• IUPAC Name: sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate
• SMILES: CC(C)(C)P(C)(=O)[O-].CC1OC(C(C)(C)C)C(O)C(O)C1O.CCC(O)C(O)C1OC(C(=O)[O-])(C(C)(C)C)CC(O)C1NC(C)=O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.[Na+]
• InChI: InChI=1S/C16H29NO7.2C11H22O4.C10H20O4.C5H13O2P.Na/c1-6-9(19)12(21)13-11(17-8(2)18)10(20)7-16(24-13,14(22)23)15(3,4)5;2*1-5-6-7(12)8(13)9(14)10(15-6)11(2,3)4;1-5-6(11)7(12)8(13)9(14-5)10(2,3)4;1-5(2,3)8(4,6)7;/h9-13,19-21H,6-7H2,1-5H3,(H,17,18)(H,22,23);2*6-10,12-14H,5H2,1-4H3;5-9,11-13H,1-4H3;1-4H3,(H,6,7);/q;;;;;+1/p-2
• InChIKey: ZHWWGNBHEQXNFS-UHFFFAOYSA-L
• XLogP: -3.15
• TPSA: 389.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.36
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate?

The IUPAC name of sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate (CID 162124895) is sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate.

What is the SMILES notation for sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate?

The canonical SMILES for sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate is CC(C)(C)P(C)(=O)[O-].CC1OC(C(C)(C)C)C(O)C(O)C1O.CCC(O)C(O)C1OC(C(=O)[O-])(C(C)(C)C)CC(O)C1NC(C)=O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.CCC1OC(C(C)(C)C)C(O)C(O)C1O.[Na+].

What is the InChIKey of sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate?

The InChIKey is ZHWWGNBHEQXNFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H29NO7.2C11H22O4.C10H20O4.C5H13O2P.Na/c1-6-9(19)12(21)13-11(17-8(2)18)10(20)7-16(24-13,14(22)23)15(3,4)5;2*1-5-6-7(12)8(13)9(14)10(15-6)11(2,3)4;1-5-6(11)7(12)8(13)9(14-5)10(2,3)4;1-5(2,3)8(4,6)7;/h9-13,19-21H,6-7H2,1-5H3,(H,17,18)(H,22,23);2*6-10,12-14H,5H2,1-4H3;5-9,11-13H,1-4H3;1-4H3,(H,6,7);/q;;;;;+1/p-2.

What are the key properties of sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate?

sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate has a molecular weight of 1145.36 g/mol, XLogP of -3.15, 7 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-acetamido-2-tert-butyl-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-tert-butyl-6-ethyloxane-3,4,5-triol);2-tert-butyl-6-methyloxane-3,4,5-triol;tert-butyl(methyl)phosphinate is sourced from PubChem (CID 162124895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).