11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane

C15H20O2 — CID 123539864

IUPAC11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane
SMILESCC1OCC2C3CC(C12)C1C2CC(C4OC24)C31
InChIInChI=1S/C15H20O2/c1-5-11-7-2-6(10(11)4-16-5)12-8-3-9(13(7)12)15-14(8)17-15/h5-15H,2-4H2,1H3
InChIKeyAGODJJHZAKIFJO-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.94
Rot. Bonds

About 11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane

11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane (PubChem CID 123539864) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane.

Molecular Properties

Compound Name11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane
PubChem CID123539864
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane
SMILESCC1OCC2C3CC(C12)C1C2CC(C4OC24)C31
InChIInChI=1S/C15H20O2/c1-5-11-7-2-6(10(11)4-16-5)12-8-3-9(13(7)12)15-14(8)17-15/h5-15H,2-4H2,1H3
InChIKeyAGODJJHZAKIFJO-UHFFFAOYSA-N
XLogP1.94
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane?
The IUPAC name of 11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane (CID 123539864) is 11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane.
What is the SMILES notation for 11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane?
The canonical SMILES for 11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane is CC1OCC2C3CC(C12)C1C2CC(C4OC24)C31.
What is the InChIKey of 11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane?
The InChIKey is AGODJJHZAKIFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-5-11-7-2-6(10(11)4-16-5)12-8-3-9(13(7)12)15-14(8)17-15/h5-15H,2-4H2,1H3.
What are the key properties of 11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane?
11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane has a molecular weight of 232.32 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane is sourced from PubChem (CID 123539864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).