dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate

C67H69ClFNa12O33P3 — CID 161138507

IUPACdodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate
SMILESCC(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)(C(=O)[O-])C(=O)[O-].O=C([O-])C(Cl)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].O=C([O-])C(F)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H29O11P.C22H26ClO11P.C22H26FO11P.12Na/c1-21(19(24)25,20(26)27)5-6-31-23(15-3-2-4-18(12-15)32-35(28,29)30)22(33-34-23)16-8-13-7-14(10-16)11-17(22)9-13;2*23-20(18(24)25,19(26)27)4-5-31-22(14-2-1-3-17(11-14)32-35(28,29)30)21(33-34-22)15-7-12-6-13(9-15)10-16(21)8-12;;;;;;;;;;;;/h2-4,12-14,16-17H,5-11H2,1H3,(H,24,25)(H,26,27)(H2,28,29,30);2*1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30);;;;;;;;;;;;/q;;;12*+1/p-12
InChIKeyUNCTVBGDNHVFGT-UHFFFAOYSA-B
MW1825.51 g/mol
LogP-38.93
Rot. Bonds27

About dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate

dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate (PubChem CID 161138507) has the molecular formula C67H69ClFNa12O33P3 and a molecular weight of 1825.51 g/mol. Its IUPAC name is dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate.

Molecular Properties

Compound Namedodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate
PubChem CID161138507
Molecular FormulaC67H69ClFNa12O33P3
Molecular Weight1825.51 g/mol
Exact Mass1824.14
IUPAC Namedodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate
SMILESCC(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)(C(=O)[O-])C(=O)[O-].O=C([O-])C(Cl)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].O=C([O-])C(F)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C23H29O11P.C22H26ClO11P.C22H26FO11P.12Na/c1-21(19(24)25,20(26)27)5-6-31-23(15-3-2-4-18(12-15)32-35(28,29)30)22(33-34-23)16-8-13-7-14(10-16)11-17(22)9-13;2*23-20(18(24)25,19(26)27)4-5-31-22(14-2-1-3-17(11-14)32-35(28,29)30)21(33-34-22)15-7-12-6-13(9-15)10-16(21)8-12;;;;;;;;;;;;/h2-4,12-14,16-17H,5-11H2,1H3,(H,24,25)(H,26,27)(H2,28,29,30);2*1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30);;;;;;;;;;;;/q;;;12*+1/p-12
InChIKeyUNCTVBGDNHVFGT-UHFFFAOYSA-B
XLogP-38.93
TPSA541.11 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001825.51
LogP ≤ 5-38.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate?
The IUPAC name of dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate (CID 161138507) is dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate.
What is the SMILES notation for dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate?
The canonical SMILES for dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate is CC(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)(C(=O)[O-])C(=O)[O-].O=C([O-])C(Cl)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].O=C([O-])C(F)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate?
The InChIKey is UNCTVBGDNHVFGT-UHFFFAOYSA-B. The full InChI is InChI=1S/C23H29O11P.C22H26ClO11P.C22H26FO11P.12Na/c1-21(19(24)25,20(26)27)5-6-31-23(15-3-2-4-18(12-15)32-35(28,29)30)22(33-34-23)16-8-13-7-14(10-16)11-17(22)9-13;2*23-20(18(24)25,19(26)27)4-5-31-22(14-2-1-3-17(11-14)32-35(28,29)30)21(33-34-22)15-7-12-6-13(9-15)10-16(21)8-12;;;;;;;;;;;;/h2-4,12-14,16-17H,5-11H2,1H3,(H,24,25)(H,26,27)(H2,28,29,30);2*1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30);;;;;;;;;;;;/q;;;12*+1/p-12.
What are the key properties of dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate?
dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate has a molecular weight of 1825.51 g/mol, XLogP of -38.93, 27 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for dodecasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-methyl-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate is sourced from PubChem (CID 161138507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).