2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane]

C18H28O5 — CID 100993611

IUPAC2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane]
SMILESCOCC1=C(COC)C2C(COC)=C(COC)C1C21OC1(C)C
InChIInChI=1S/C18H28O5/c1-17(2)18(23-17)15-11(7-19-3)12(8-20-4)16(18)14(10-22-6)13(15)9-21-5/h15-16H,7-10H2,1-6H3
InChIKeyBRDBFLAIJMZRFF-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.97
Rot. Bonds8

About 2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane]

2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane] (PubChem CID 100993611) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane].

Molecular Properties

Compound Name2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane]
PubChem CID100993611
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane]
SMILESCOCC1=C(COC)C2C(COC)=C(COC)C1C21OC1(C)C
InChIInChI=1S/C18H28O5/c1-17(2)18(23-17)15-11(7-19-3)12(8-20-4)16(18)14(10-22-6)13(15)9-21-5/h15-16H,7-10H2,1-6H3
InChIKeyBRDBFLAIJMZRFF-UHFFFAOYSA-N
XLogP1.97
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane]?
The IUPAC name of 2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane] (CID 100993611) is 2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane].
What is the SMILES notation for 2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane]?
The canonical SMILES for 2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane] is COCC1=C(COC)C2C(COC)=C(COC)C1C21OC1(C)C.
What is the InChIKey of 2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane]?
The InChIKey is BRDBFLAIJMZRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-17(2)18(23-17)15-11(7-19-3)12(8-20-4)16(18)14(10-22-6)13(15)9-21-5/h15-16H,7-10H2,1-6H3.
What are the key properties of 2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane]?
2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane] has a molecular weight of 324.42 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(methoxymethyl)-3',3'-dimethylspiro[bicyclo[2.2.1]hepta-2,5-diene-7,2'-oxirane] is sourced from PubChem (CID 100993611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).