1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane]

C19H23ClO3 — CID 20816328

IUPAC1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane]
SMILESCOC1(c2cccc(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C19H23ClO3/c1-12-4-3-5-14(6-12)19(21-2)18(22-23-19)15-7-13-8-16(18)11-17(20,9-13)10-15/h3-6,13,15-16H,7-11H2,1-2H3
InChIKeyKOSJYISAFXFYFB-UHFFFAOYSA-N
MW334.84 g/mol
LogP4.31
Rot. Bonds2

About 1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane]

1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane] (PubChem CID 20816328) has the molecular formula C19H23ClO3 and a molecular weight of 334.84 g/mol. Its IUPAC name is 1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane].

Molecular Properties

Compound Name1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane]
PubChem CID20816328
Molecular FormulaC19H23ClO3
Molecular Weight334.84 g/mol
Exact Mass334.13
IUPAC Name1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane]
SMILESCOC1(c2cccc(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C19H23ClO3/c1-12-4-3-5-14(6-12)19(21-2)18(22-23-19)15-7-13-8-16(18)11-17(20,9-13)10-15/h3-6,13,15-16H,7-11H2,1-2H3
InChIKeyKOSJYISAFXFYFB-UHFFFAOYSA-N
XLogP4.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 54.31
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'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane]?
The IUPAC name of 1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane] (CID 20816328) is 1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane].
What is the SMILES notation for 1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane]?
The canonical SMILES for 1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane] is COC1(c2cccc(C)c2)OOC12C1CC3CC2CC(Cl)(C3)C1.
What is the InChIKey of 1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane]?
The InChIKey is KOSJYISAFXFYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO3/c1-12-4-3-5-14(6-12)19(21-2)18(22-23-19)15-7-13-8-16(18)11-17(20,9-13)10-15/h3-6,13,15-16H,7-11H2,1-2H3.
What are the key properties of 1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane]?
1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane] has a molecular weight of 334.84 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3'-methoxy-3'-(3-methylphenyl)spiro[adamantane-4,4'-dioxetane] is sourced from PubChem (CID 20816328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).