2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane

C16H20O4 — CID 10378731

IUPAC2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane
SMILESc1ccc(C23OOCCCOOC2C2CCC3C2)cc1
InChIInChI=1S/C16H20O4/c1-2-5-13(6-3-1)16-14-8-7-12(11-14)15(16)19-17-9-4-10-18-20-16/h1-3,5-6,12,14-15H,4,7-11H2
InChIKeyFGNUKCUKECFEBN-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.98
Rot. Bonds1

About 2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane

2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane (PubChem CID 10378731) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane.

Molecular Properties

Compound Name2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane
PubChem CID10378731
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane
SMILESc1ccc(C23OOCCCOOC2C2CCC3C2)cc1
InChIInChI=1S/C16H20O4/c1-2-5-13(6-3-1)16-14-8-7-12(11-14)15(16)19-17-9-4-10-18-20-16/h1-3,5-6,12,14-15H,4,7-11H2
InChIKeyFGNUKCUKECFEBN-UHFFFAOYSA-N
XLogP2.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane?
The IUPAC name of 2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane (CID 10378731) is 2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane.
What is the SMILES notation for 2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane?
The canonical SMILES for 2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane is c1ccc(C23OOCCCOOC2C2CCC3C2)cc1.
What is the InChIKey of 2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane?
The InChIKey is FGNUKCUKECFEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-5-13(6-3-1)16-14-8-7-12(11-14)15(16)19-17-9-4-10-18-20-16/h1-3,5-6,12,14-15H,4,7-11H2.
What are the key properties of 2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane?
2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane has a molecular weight of 276.33 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane is sourced from PubChem (CID 10378731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).