[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid

C36H43B2Cl3O10 — CID 160771548

IUPAC[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
SMILESCOC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C18H21BCl2O5.C18H22BClO5/c1-24-18(11-2-3-15(20)14(6-11)19(22)23)17(25-26-18)12-4-10-5-13(17)9-16(21,7-10)8-12;1-23-18(12-3-2-4-15(7-12)19(21)22)17(24-25-18)13-5-11-6-14(17)10-16(20,8-11)9-13/h2-3,6,10,12-13,22-23H,4-5,7-9H2,1H3;2-4,7,11,13-14,21-22H,5-6,8-10H2,1H3
InChIKeyRZJPQNPIEFKDFG-UHFFFAOYSA-N
MW763.71 g/mol
LogP4.02
Rot. Bonds6

About [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid

[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid (PubChem CID 160771548) has the molecular formula C36H43B2Cl3O10 and a molecular weight of 763.71 g/mol. Its IUPAC name is [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
PubChem CID160771548
Molecular FormulaC36H43B2Cl3O10
Molecular Weight763.71 g/mol
Exact Mass762.21
IUPAC Name[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid
SMILESCOC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C18H21BCl2O5.C18H22BClO5/c1-24-18(11-2-3-15(20)14(6-11)19(22)23)17(25-26-18)12-4-10-5-13(17)9-16(21,7-10)8-12;1-23-18(12-3-2-4-15(7-12)19(21)22)17(24-25-18)13-5-11-6-14(17)10-16(20,8-11)9-13/h2-3,6,10,12-13,22-23H,4-5,7-9H2,1H3;2-4,7,11,13-14,21-22H,5-6,8-10H2,1H3
InChIKeyRZJPQNPIEFKDFG-UHFFFAOYSA-N
XLogP4.02
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.71
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The IUPAC name of [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid (CID 160771548) is [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid.
What is the SMILES notation for [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The canonical SMILES for [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid is COC1(c2ccc(Cl)c(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.COC1(c2cccc(B(O)O)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.
What is the InChIKey of [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid?
The InChIKey is RZJPQNPIEFKDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BCl2O5.C18H22BClO5/c1-24-18(11-2-3-15(20)14(6-11)19(22)23)17(25-26-18)12-4-10-5-13(17)9-16(21,7-10)8-12;1-23-18(12-3-2-4-15(7-12)19(21)22)17(24-25-18)13-5-11-6-14(17)10-16(20,8-11)9-13/h2-3,6,10,12-13,22-23H,4-5,7-9H2,1H3;2-4,7,11,13-14,21-22H,5-6,8-10H2,1H3.
What are the key properties of [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid?
[2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid has a molecular weight of 763.71 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid;[3-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)phenyl]boronic acid is sourced from PubChem (CID 160771548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).