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

C22H22ClNa4O11P — CID 24943277

IUPACtetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate
SMILESO=C([O-])C(Cl)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H26ClO11P.4Na/c23-20(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;;;;/h1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30);;;;/q;4*+1/p-4
InChIKeyOTBHVPLAZYEFFT-UHFFFAOYSA-J
MW620.79 g/mol
LogP-12.90
Rot. Bonds9

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

tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate (PubChem CID 24943277) has the molecular formula C22H22ClNa4O11P and a molecular weight of 620.79 g/mol. Its IUPAC name is tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate.

Molecular Properties

Compound Nametetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate
PubChem CID24943277
Molecular FormulaC22H22ClNa4O11P
Molecular Weight620.79 g/mol
Exact Mass620.02
IUPAC Nametetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate
SMILESO=C([O-])C(Cl)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H26ClO11P.4Na/c23-20(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;;;;/h1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30);;;;/q;4*+1/p-4
InChIKeyOTBHVPLAZYEFFT-UHFFFAOYSA-J
XLogP-12.90
TPSA180.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 5-12.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate?
The IUPAC name of tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate (CID 24943277) is tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate.
What is the SMILES notation for tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate?
The canonical SMILES for tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate is O=C([O-])C(Cl)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate?
The InChIKey is OTBHVPLAZYEFFT-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H26ClO11P.4Na/c23-20(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;;;;/h1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate?
tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate has a molecular weight of 620.79 g/mol, XLogP of -12.90, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate is sourced from PubChem (CID 24943277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).