(1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione

C12H16O3 — CID 146166125

IUPAC(1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione
SMILESO=C1CCC[C@]23CCCC[C@H](OC2=O)[C@H]13
InChIInChI=1S/C12H16O3/c13-8-4-3-7-12-6-2-1-5-9(10(8)12)15-11(12)14/h9-10H,1-7H2/t9-,10-,12-/m0/s1
InChIKeyMYEOWNOFDQWZCV-NHCYSSNCSA-N
MW208.26 g/mol
LogP1.84
Rot. Bonds

About (1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione

(1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione (PubChem CID 146166125) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione.

Molecular Properties

Compound Name(1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione
PubChem CID146166125
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione
SMILESO=C1CCC[C@]23CCCC[C@H](OC2=O)[C@H]13
InChIInChI=1S/C12H16O3/c13-8-4-3-7-12-6-2-1-5-9(10(8)12)15-11(12)14/h9-10H,1-7H2/t9-,10-,12-/m0/s1
InChIKeyMYEOWNOFDQWZCV-NHCYSSNCSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 130834325
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CID 548904
8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-one
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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione?
The IUPAC name of (1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione (CID 146166125) is (1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione.
What is the SMILES notation for (1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione?
The canonical SMILES for (1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione is O=C1CCC[C@]23CCCC[C@H](OC2=O)[C@H]13.
What is the InChIKey of (1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione?
The InChIKey is MYEOWNOFDQWZCV-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H16O3/c13-8-4-3-7-12-6-2-1-5-9(10(8)12)15-11(12)14/h9-10H,1-7H2/t9-,10-,12-/m0/s1.
What are the key properties of (1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione?
(1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione has a molecular weight of 208.26 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione is sourced from PubChem (CID 146166125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).