[2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate

C19H21Cl2O7P — CID 147951625

IUPAC[2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate
SMILESCOC1(c2ccc(Cl)c(OP(=O)(O)O)c2)OOC12C1CC3C4CC2C3C(Cl)(C4)C1
InChIInChI=1S/C19H21Cl2O7P/c1-25-19(10-2-3-14(20)15(6-10)26-29(22,23)24)18(27-28-19)11-5-12-9-4-13(18)16(12)17(21,7-9)8-11/h2-3,6,9,11-13,16H,4-5,7-8H2,1H3,(H2,22,23,24)
InChIKeyINSMOABTGIAZFI-UHFFFAOYSA-N
MW463.25 g/mol
LogP3.98
Rot. Bonds4

About [2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate

[2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate (PubChem CID 147951625) has the molecular formula C19H21Cl2O7P and a molecular weight of 463.25 g/mol. Its IUPAC name is [2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate
PubChem CID147951625
Molecular FormulaC19H21Cl2O7P
Molecular Weight463.25 g/mol
Exact Mass462.04
IUPAC Name[2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate
SMILESCOC1(c2ccc(Cl)c(OP(=O)(O)O)c2)OOC12C1CC3C4CC2C3C(Cl)(C4)C1
InChIInChI=1S/C19H21Cl2O7P/c1-25-19(10-2-3-14(20)15(6-10)26-29(22,23)24)18(27-28-19)11-5-12-9-4-13(18)16(12)17(21,7-9)8-11/h2-3,6,9,11-13,16H,4-5,7-8H2,1H3,(H2,22,23,24)
InChIKeyINSMOABTGIAZFI-UHFFFAOYSA-N
XLogP3.98
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.25
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate with MolForge

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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'-[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
1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
CID 20816327
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
[2-chloro-5-(1-chloro-3'-methylspiro[adamantane-4,4'-dioxetane]-3'-yl)phenoxy]-methylphosphinate
CID 90906088
[5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate
CID 166057331
[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid
CID 90193034
disodium;[4-chloro-3-[(3S,5R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate
CID 71312074
[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate
CID 89182778
8-(4-chloro-3-methoxyphenyl)tricyclo[5.2.1.02,6]decan-8-ol
CID 79699596
1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]
CID 173101126
(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-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate?
The IUPAC name of [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) is [2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate is COC1(c2ccc(Cl)c(OP(=O)(O)O)c2)OOC12C1CC3C4CC2C3C(Cl)(C4)C1.
What is the InChIKey of [2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate?
The InChIKey is INSMOABTGIAZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2O7P/c1-25-19(10-2-3-14(20)15(6-10)26-29(22,23)24)18(27-28-19)11-5-12-9-4-13(18)16(12)17(21,7-9)8-11/h2-3,6,9,11-13,16H,4-5,7-8H2,1H3,(H2,22,23,24).
What are the key properties of [2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate?
[2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate has a molecular weight of 463.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(7'-chloro-3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.3.1.03,8.05,9]undecane]-3-yl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 147951625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).