1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]

C18H20Cl2O3 — CID 173163635

IUPAC1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
SMILESCOC1(c2ccc(Cl)cc2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C18H20Cl2O3/c1-21-18(12-2-4-15(19)5-3-12)17(22-23-18)13-6-11-7-14(17)10-16(20,8-11)9-13/h2-5,11,13-14H,6-10H2,1H3
InChIKeyOJSPOPWBRGSIKL-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.66
Rot. Bonds2

About 1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]

1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] (PubChem CID 173163635) has the molecular formula C18H20Cl2O3 and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane].

Molecular Properties

Compound Name1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
PubChem CID173163635
Molecular FormulaC18H20Cl2O3
Molecular Weight355.26 g/mol
Exact Mass354.08
IUPAC Name1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
SMILESCOC1(c2ccc(Cl)cc2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C18H20Cl2O3/c1-21-18(12-2-4-15(19)5-3-12)17(22-23-18)13-6-11-7-14(17)10-16(20,8-11)9-13/h2-5,11,13-14H,6-10H2,1H3
InChIKeyOJSPOPWBRGSIKL-UHFFFAOYSA-N
XLogP4.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
The IUPAC name of 1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] (CID 173163635) is 1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane].
What is the SMILES notation for 1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
The canonical SMILES for 1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] is COC1(c2ccc(Cl)cc2)OOC12C1CC3CC2CC(Cl)(C3)C1.
What is the InChIKey of 1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
The InChIKey is OJSPOPWBRGSIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O3/c1-21-18(12-2-4-15(19)5-3-12)17(22-23-18)13-6-11-7-14(17)10-16(20,8-11)9-13/h2-5,11,13-14H,6-10H2,1H3.
What are the key properties of 1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]?
1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] has a molecular weight of 355.26 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3'-(4-chlorophenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane] is sourced from PubChem (CID 173163635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).