sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate

C128H154Cl5F15NNaO41P- — CID 161052675

About sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate

sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate (PubChem CID 161052675) has the molecular formula C128H154Cl5F15NNaO41P- and a molecular weight of 2878.80 g/mol. Its IUPAC name is sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate.

Molecular Properties

• Compound Name: sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate
• PubChem CID: 161052675
• Molecular Formula: C128H154Cl5F15NNaO41P-
• Molecular Weight: 2878.80 g/mol
• Exact Mass: 2874.78
• IUPAC Name: sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate
• SMILES: CC1OC(Oc2cccc(C3(OCC(F)(F)F)OOC34C3CC5CC4CC(Cl)(C5)C3)c2)C(O)C(O)C1O.CCC(O)C(O)C1OC(Oc2cccc(C3(OCC(F)(F)F)OOC34C3CC5CC4CC(Cl)(C5)C3)c2)(C(=O)[O-])CC(O)C1NC(C)=O.CCC1OC(Oc2cccc(C3(OCC(F)(F)F)OOC34C3CC5CC4CC(Cl)(C5)C3)c2)C(O)C(O)C1O.CCC1OC(Oc2cccc(C3(OCC(F)(F)F)OOC34C3CC5CC4CC(Cl)(C5)C3)c2)C(O)C(O)C1O.CP(=O)([O-])Oc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC3CC(Cl)(C4)C2)c1.[Na+]
• InChI: InChI=1S/C31H39ClF3NO11.2C26H32ClF3O8.C25H30ClF3O8.C20H23ClF3O6P.Na/c1-3-21(38)24(40)25-23(36-15(2)37)22(39)13-28(45-25,26(41)42)44-20-6-4-5-17(9-20)31(43-14-29(33,34)35)30(46-47-31)18-7-16-8-19(30)12-27(32,10-16)11-18;2*1-2-18-19(31)20(32)21(33)22(36-18)35-17-5-3-4-14(8-17)26(34-12-24(28,29)30)25(37-38-26)15-6-13-7-16(25)11-23(27,9-13)10-15;1-12-18(30)19(31)20(32)21(34-12)35-17-4-2-3-14(7-17)25(33-11-23(27,28)29)24(36-37-25)15-5-13-6-16(24)10-22(26,8-13)9-15;1-31(25,26)28-16-4-2-3-13(7-16)20(27-11-18(22,23)24)19(29-30-20)14-5-12-6-15(19)10-17(21,8-12)9-14;/h4-6,9,16,18-19,21-25,38-40H,3,7-8,10-14H2,1-2H3,(H,36,37)(H,41,42);2*3-5,8,13,15-16,18-22,31-33H,2,6-7,9-12H2,1H3;2-4,7,12-13,15-16,18-21,30-32H,5-6,8-11H2,1H3;2-4,7,12,14-15H,5-6,8-11H2,1H3,(H,25,26);/q;;;;;+1/p-2
• InChIKey: UCIQBCYUQQUIHP-UHFFFAOYSA-L
• XLogP: 13.26
• TPSA: 573.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 32
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2878.80
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate?

The IUPAC name of sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate (CID 161052675) is sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate.

What is the SMILES notation for sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate?

The canonical SMILES for sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate is CC1OC(Oc2cccc(C3(OCC(F)(F)F)OOC34C3CC5CC4CC(Cl)(C5)C3)c2)C(O)C(O)C1O.CCC(O)C(O)C1OC(Oc2cccc(C3(OCC(F)(F)F)OOC34C3CC5CC4CC(Cl)(C5)C3)c2)(C(=O)[O-])CC(O)C1NC(C)=O.CCC1OC(Oc2cccc(C3(OCC(F)(F)F)OOC34C3CC5CC4CC(Cl)(C5)C3)c2)C(O)C(O)C1O.CCC1OC(Oc2cccc(C3(OCC(F)(F)F)OOC34C3CC5CC4CC(Cl)(C5)C3)c2)C(O)C(O)C1O.CP(=O)([O-])Oc1cccc(C2(OCC(F)(F)F)OOC23C2CC4CC3CC(Cl)(C4)C2)c1.[Na+].

What is the InChIKey of sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate?

The InChIKey is UCIQBCYUQQUIHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H39ClF3NO11.2C26H32ClF3O8.C25H30ClF3O8.C20H23ClF3O6P.Na/c1-3-21(38)24(40)25-23(36-15(2)37)22(39)13-28(45-25,26(41)42)44-20-6-4-5-17(9-20)31(43-14-29(33,34)35)30(46-47-31)18-7-16-8-19(30)12-27(32,10-16)11-18;2*1-2-18-19(31)20(32)21(33)22(36-18)35-17-5-3-4-14(8-17)26(34-12-24(28,29)30)25(37-38-26)15-6-13-7-16(25)11-23(27,9-13)10-15;1-12-18(30)19(31)20(32)21(34-12)35-17-4-2-3-14(7-17)25(33-11-23(27,28)29)24(36-37-25)15-5-13-6-16(24)10-22(26,8-13)9-15;1-31(25,26)28-16-4-2-3-13(7-16)20(27-11-18(22,23)24)19(29-30-20)14-5-12-6-15(19)10-17(21,8-12)9-14;/h4-6,9,16,18-19,21-25,38-40H,3,7-8,10-14H2,1-2H3,(H,36,37)(H,41,42);2*3-5,8,13,15-16,18-22,31-33H,2,6-7,9-12H2,1H3;2-4,7,12-13,15-16,18-21,30-32H,5-6,8-11H2,1H3;2-4,7,12,14-15H,5-6,8-11H2,1H3,(H,25,26);/q;;;;;+1/p-2.

What are the key properties of sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate?

sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate has a molecular weight of 2878.80 g/mol, XLogP of 13.26, 32 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-acetamido-2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-(1,2-dihydroxybutyl)-4-hydroxyoxane-2-carboxylate;bis(2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-ethyloxane-3,4,5-triol);2-[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-6-methyloxane-3,4,5-triol;[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinate is sourced from PubChem (CID 161052675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).