4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one

C15H24O5 — CID 138659197

IUPAC4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one
SMILESCO[C@@H]1OCC2OC(CCC(C)=O)CCC23CC[C@H]1O3
InChIInChI=1S/C15H24O5/c1-10(16)3-4-11-5-7-15-8-6-12(20-15)14(17-2)18-9-13(15)19-11/h11-14H,3-9H2,1-2H3/t11?,12-,13?,14-,15?/m1/s1
InChIKeyMTDJICAFSYFZNG-DMRFDLNASA-N
MW284.35 g/mol
LogP1.82
Rot. Bonds4

About 4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one

4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one (PubChem CID 138659197) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one
PubChem CID138659197
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one
SMILESCO[C@@H]1OCC2OC(CCC(C)=O)CCC23CC[C@H]1O3
InChIInChI=1S/C15H24O5/c1-10(16)3-4-11-5-7-15-8-6-12(20-15)14(17-2)18-9-13(15)19-11/h11-14H,3-9H2,1-2H3/t11?,12-,13?,14-,15?/m1/s1
InChIKeyMTDJICAFSYFZNG-DMRFDLNASA-N
XLogP1.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one?
The IUPAC name of 4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one (CID 138659197) is 4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one.
What is the SMILES notation for 4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one?
The canonical SMILES for 4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one is CO[C@@H]1OCC2OC(CCC(C)=O)CCC23CC[C@H]1O3.
What is the InChIKey of 4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one?
The InChIKey is MTDJICAFSYFZNG-DMRFDLNASA-N. The full InChI is InChI=1S/C15H24O5/c1-10(16)3-4-11-5-7-15-8-6-12(20-15)14(17-2)18-9-13(15)19-11/h11-14H,3-9H2,1-2H3/t11?,12-,13?,14-,15?/m1/s1.
What are the key properties of 4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one?
4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one has a molecular weight of 284.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9R,10R)-9-methoxy-5,8,13-trioxatricyclo[8.2.1.01,6]tridecan-4-yl]butan-2-one is sourced from PubChem (CID 138659197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).