disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide

C109H132N4Na2O29 — CID 157121646

About disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide

disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide (PubChem CID 157121646) has the molecular formula C109H132N4Na2O29 and a molecular weight of 2008.23 g/mol. Its IUPAC name is disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide.

Molecular Properties

• Compound Name: disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide
• PubChem CID: 157121646
• Molecular Formula: C109H132N4Na2O29
• Molecular Weight: 2008.23 g/mol
• Exact Mass: 2006.88
• IUPAC Name: disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide
• SMILES: C[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.C[C@@H]1[C@@H]2O[C@@H]3[C@@H](OC(=O)c4ccccc4C(=O)[O-])[C@H]1O[C@@H]3[C@H]2C.C[C@@H]1[C@@H]2O[C@@H]3[C@@H](OC(=O)c4ccccc4C(=O)[O-])[C@H]1O[C@@H]3[C@H]2C.C[C@@H]1[C@@H]2O[C@@H]3[C@@H](OC(=O)c4ccccc4C(=O)[O-])[C@H]1O[C@@H]3[C@H]2C.C[C@@H]1[C@@H]2O[C@H]3[C@H](O)[C@H](O[C@@H]13)[C@H]2C.C[C@@H]1[C@@H]2O[C@H]3[C@H](OC(=O)c4ccccc4C(=O)[O-])[C@H](O[C@@H]13)[C@H]2C.C[C@H]([NH3+])c1ccccc1.C[C@H]([NH3+])c1ccccc1.[Na+].[Na+].[OH-].[OH-]
• InChI: InChI=1S/4C17H18O6.C9H14O3.4C8H11N.2Na.2H2O/c4*1-7-11-8(2)13-15(14(21-11)12(7)22-13)23-17(20)10-6-4-3-5-9(10)16(18)19;1-3-6-4(2)8-9(11-6)5(10)7(3)12-8;4*1-7(9)8-5-3-2-4-6-8;;;;/h4*3-8,11-15H,1-2H3,(H,18,19);3-10H,1-2H3;4*2-7H,9H2,1H3;;;2*1H2/q;;;;;;;;;2*+1;;/p-2/t4*7-,8+,11+,12+,13-,14-,15-;3-,4+,5+,6+,7+,8-,9-;4*7-;;;;/m100001100..../s1
• InChIKey: AIARCIKOJWKIEF-XMCDKILPSA-L
• XLogP: -0.64
• TPSA: 548.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2008.23
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide?

The IUPAC name of disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide (CID 157121646) is disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide.

What is the SMILES notation for disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide?

The canonical SMILES for disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide is C[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.C[C@@H]1[C@@H]2O[C@@H]3[C@@H](OC(=O)c4ccccc4C(=O)[O-])[C@H]1O[C@@H]3[C@H]2C.C[C@@H]1[C@@H]2O[C@@H]3[C@@H](OC(=O)c4ccccc4C(=O)[O-])[C@H]1O[C@@H]3[C@H]2C.C[C@@H]1[C@@H]2O[C@@H]3[C@@H](OC(=O)c4ccccc4C(=O)[O-])[C@H]1O[C@@H]3[C@H]2C.C[C@@H]1[C@@H]2O[C@H]3[C@H](O)[C@H](O[C@@H]13)[C@H]2C.C[C@@H]1[C@@H]2O[C@H]3[C@H](OC(=O)c4ccccc4C(=O)[O-])[C@H](O[C@@H]13)[C@H]2C.C[C@H]([NH3+])c1ccccc1.C[C@H]([NH3+])c1ccccc1.[Na+].[Na+].[OH-].[OH-].

What is the InChIKey of disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide?

The InChIKey is AIARCIKOJWKIEF-XMCDKILPSA-L. The full InChI is InChI=1S/4C17H18O6.C9H14O3.4C8H11N.2Na.2H2O/c4*1-7-11-8(2)13-15(14(21-11)12(7)22-13)23-17(20)10-6-4-3-5-9(10)16(18)19;1-3-6-4(2)8-9(11-6)5(10)7(3)12-8;4*1-7(9)8-5-3-2-4-6-8;;;;/h4*3-8,11-15H,1-2H3,(H,18,19);3-10H,1-2H3;4*2-7H,9H2,1H3;;;2*1H2/q;;;;;;;;;2*+1;;/p-2/t4*7-,8+,11+,12+,13-,14-,15-;3-,4+,5+,6+,7+,8-,9-;4*7-;;;;/m100001100..../s1.

What are the key properties of disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide?

disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide has a molecular weight of 2008.23 g/mol, XLogP of -0.64, 16 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide is sourced from PubChem (CID 157121646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).