3'-methoxyspiro[adamantane-2,2'-oxirane]

C12H18O2 — CID 13448408

IUPAC3'-methoxyspiro[adamantane-2,2'-oxirane]
SMILESCOC1OC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C12H18O2/c1-13-11-12(14-11)9-3-7-2-8(5-9)6-10(12)4-7/h7-11H,2-6H2,1H3
InChIKeyPLMAJGWMTZTOND-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.18
Rot. Bonds1

About 3'-methoxyspiro[adamantane-2,2'-oxirane]

3'-methoxyspiro[adamantane-2,2'-oxirane] (PubChem CID 13448408) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3'-methoxyspiro[adamantane-2,2'-oxirane].

Molecular Properties

Compound Name3'-methoxyspiro[adamantane-2,2'-oxirane]
PubChem CID13448408
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3'-methoxyspiro[adamantane-2,2'-oxirane]
SMILESCOC1OC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C12H18O2/c1-13-11-12(14-11)9-3-7-2-8(5-9)6-10(12)4-7/h7-11H,2-6H2,1H3
InChIKeyPLMAJGWMTZTOND-UHFFFAOYSA-N
XLogP2.18
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-methoxyspiro[adamantane-2,2'-oxirane]?
The IUPAC name of 3'-methoxyspiro[adamantane-2,2'-oxirane] (CID 13448408) is 3'-methoxyspiro[adamantane-2,2'-oxirane].
What is the SMILES notation for 3'-methoxyspiro[adamantane-2,2'-oxirane]?
The canonical SMILES for 3'-methoxyspiro[adamantane-2,2'-oxirane] is COC1OC12C1CC3CC(C1)CC2C3.
What is the InChIKey of 3'-methoxyspiro[adamantane-2,2'-oxirane]?
The InChIKey is PLMAJGWMTZTOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-13-11-12(14-11)9-3-7-2-8(5-9)6-10(12)4-7/h7-11H,2-6H2,1H3.
What are the key properties of 3'-methoxyspiro[adamantane-2,2'-oxirane]?
3'-methoxyspiro[adamantane-2,2'-oxirane] has a molecular weight of 194.27 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methoxyspiro[adamantane-2,2'-oxirane] is sourced from PubChem (CID 13448408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).