1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]

C18H21ClO3 — CID 173101126

IUPAC1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]
SMILESCOC1(c2ccccc2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C18H21ClO3/c1-20-18(13-5-3-2-4-6-13)17(21-22-18)14-7-12-8-15(17)11-16(19,9-12)10-14/h2-6,12,14-15H,7-11H2,1H3
InChIKeyADBRHCFAEPBXDF-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.00
Rot. Bonds2

About 1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]

1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane] (PubChem CID 173101126) has the molecular formula C18H21ClO3 and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane].

Molecular Properties

Compound Name1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]
PubChem CID173101126
Molecular FormulaC18H21ClO3
Molecular Weight320.82 g/mol
Exact Mass320.12
IUPAC Name1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]
SMILESCOC1(c2ccccc2)OOC12C1CC3CC2CC(Cl)(C3)C1
InChIInChI=1S/C18H21ClO3/c1-20-18(13-5-3-2-4-6-13)17(21-22-18)14-7-12-8-15(17)11-16(19,9-12)10-14/h2-6,12,14-15H,7-11H2,1H3
InChIKeyADBRHCFAEPBXDF-UHFFFAOYSA-N
XLogP4.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.00
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'-phenylspiro[adamantane-4,4'-dioxetane]?
The IUPAC name of 1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane] (CID 173101126) is 1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane].
What is the SMILES notation for 1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]?
The canonical SMILES for 1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane] is COC1(c2ccccc2)OOC12C1CC3CC2CC(Cl)(C3)C1.
What is the InChIKey of 1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]?
The InChIKey is ADBRHCFAEPBXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO3/c1-20-18(13-5-3-2-4-6-13)17(21-22-18)14-7-12-8-15(17)11-16(19,9-12)10-14/h2-6,12,14-15H,7-11H2,1H3.
What are the key properties of 1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]?
1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane] has a molecular weight of 320.82 g/mol, XLogP of 4.00, 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'-phenylspiro[adamantane-4,4'-dioxetane] is sourced from PubChem (CID 173101126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).