(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one

C15H16O5 — CID 24895717

IUPAC(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
SMILESO=C1C[C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3C[C@H]2O1
InChIInChI=1S/C15H16O5/c16-14-7-12-10(19-14)6-11-13(18-12)8-17-15(20-11)9-4-2-1-3-5-9/h1-5,10-13,15H,6-8H2/t10-,11-,12-,13-,15+/m1/s1
InChIKeyQZJFEMDKSCQARF-HVNMYJMUSA-N
MW276.29 g/mol
LogP1.57
Rot. Bonds1

About (1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one

(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one (PubChem CID 24895717) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one.

Molecular Properties

Compound Name(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
PubChem CID24895717
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
SMILESO=C1C[C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3C[C@H]2O1
InChIInChI=1S/C15H16O5/c16-14-7-12-10(19-14)6-11-13(18-12)8-17-15(20-11)9-4-2-1-3-5-9/h1-5,10-13,15H,6-8H2/t10-,11-,12-,13-,15+/m1/s1
InChIKeyQZJFEMDKSCQARF-HVNMYJMUSA-N
XLogP1.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
The IUPAC name of (1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one (CID 24895717) is (1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one.
What is the SMILES notation for (1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
The canonical SMILES for (1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one is O=C1C[C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3C[C@H]2O1.
What is the InChIKey of (1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
The InChIKey is QZJFEMDKSCQARF-HVNMYJMUSA-N. The full InChI is InChI=1S/C15H16O5/c16-14-7-12-10(19-14)6-11-13(18-12)8-17-15(20-11)9-4-2-1-3-5-9/h1-5,10-13,15H,6-8H2/t10-,11-,12-,13-,15+/m1/s1.
What are the key properties of (1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one has a molecular weight of 276.29 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one is sourced from PubChem (CID 24895717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).