[2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid

C37H42Cl4O13P2 — CID 161029346

IUPAC[2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid
SMILESCP(=O)(O)Oc1cc(C2(OCCOC3(c4ccc(Cl)c(OP(=O)(O)O)c4)OOC34C3CC5CC4CC(Cl)(C5)C3)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl
InChIInChI=1S/C37H42Cl4O13P2/c1-55(42,43)49-30-12-22(2-4-28(30)38)36(34(51-53-36)24-8-20-9-25(34)17-32(40,14-20)16-24)47-6-7-48-37(23-3-5-29(39)31(13-23)50-56(44,45)46)35(52-54-37)26-10-21-11-27(35)19-33(41,15-21)18-26/h2-5,12-13,20-21,24-27H,6-11,14-19H2,1H3,(H,42,43)(H2,44,45,46)
InChIKeyTZJYJLSHQBGGLT-UHFFFAOYSA-N
MW898.49 g/mol
LogP8.73
Rot. Bonds11

About [2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid

[2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid (PubChem CID 161029346) has the molecular formula C37H42Cl4O13P2 and a molecular weight of 898.49 g/mol. Its IUPAC name is [2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid.

Molecular Properties

Compound Name[2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid
PubChem CID161029346
Molecular FormulaC37H42Cl4O13P2
Molecular Weight898.49 g/mol
Exact Mass896.09
IUPAC Name[2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid
SMILESCP(=O)(O)Oc1cc(C2(OCCOC3(c4ccc(Cl)c(OP(=O)(O)O)c4)OOC34C3CC5CC4CC(Cl)(C5)C3)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl
InChIInChI=1S/C37H42Cl4O13P2/c1-55(42,43)49-30-12-22(2-4-28(30)38)36(34(51-53-36)24-8-20-9-25(34)17-32(40,14-20)16-24)47-6-7-48-37(23-3-5-29(39)31(13-23)50-56(44,45)46)35(52-54-37)26-10-21-11-27(35)19-33(41,15-21)18-26/h2-5,12-13,20-21,24-27H,6-11,14-19H2,1H3,(H,42,43)(H2,44,45,46)
InChIKeyTZJYJLSHQBGGLT-UHFFFAOYSA-N
XLogP8.73
TPSA168.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.49
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

disodium;[2-chloro-5-[(3R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate
CID 10185135
[2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate
CID 90906088
1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
CID 20816327
[2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate
CID 147951625
disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate
CID 71312074
[3-[1-chloro-3'-(2,2,2-trifluoroethoxy)spiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] methyl hydrogen phosphate
CID 134409792
2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89182747
[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid
CID 90193034
1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]
CID 173101126
[5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate
CID 166057331
disodium;[2-chloro-5-(3-phenoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] dihydrogen phosphate
CID 162321149
(2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59429144

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid?
The IUPAC name of [2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid (CID 161029346) is [2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid.
What is the SMILES notation for [2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid?
The canonical SMILES for [2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid is CP(=O)(O)Oc1cc(C2(OCCOC3(c4ccc(Cl)c(OP(=O)(O)O)c4)OOC34C3CC5CC4CC(Cl)(C5)C3)OOC23C2CC4CC3CC(Cl)(C4)C2)ccc1Cl.
What is the InChIKey of [2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid?
The InChIKey is TZJYJLSHQBGGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl4O13P2/c1-55(42,43)49-30-12-22(2-4-28(30)38)36(34(51-53-36)24-8-20-9-25(34)17-32(40,14-20)16-24)47-6-7-48-37(23-3-5-29(39)31(13-23)50-56(44,45)46)35(52-54-37)26-10-21-11-27(35)19-33(41,15-21)18-26/h2-5,12-13,20-21,24-27H,6-11,14-19H2,1H3,(H,42,43)(H2,44,45,46).
What are the key properties of [2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid?
[2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid has a molecular weight of 898.49 g/mol, XLogP of 8.73, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[1-chloro-3'-[2-[1-chloro-3'-(4-chloro-3-phosphonooxyphenyl)spiro[adamantane-4,4'-dioxetane]-3'-yl]oxyethoxy]spiro[adamantane-4,4'-dioxetane]-3'-yl]phenoxy]-methylphosphinic acid is sourced from PubChem (CID 161029346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).