ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate

C17H26O4 — CID 10494033

IUPACethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate
SMILESCCC[C@@]12CC[C@@H](O1)[C@@]1(C(=O)OCC)CCCC[C@@H]2C1=O
InChIInChI=1S/C17H26O4/c1-3-9-16-11-8-13(21-16)17(15(19)20-4-2)10-6-5-7-12(16)14(17)18/h12-13H,3-11H2,1-2H3/t12-,13-,16+,17+/m1/s1
InChIKeyCTGZEBKHCKNHFK-OMNBBPDLSA-N
MW294.39 g/mol
LogP3.03
Rot. Bonds4

About ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate

ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate (PubChem CID 10494033) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate
PubChem CID10494033
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate
SMILESCCC[C@@]12CC[C@@H](O1)[C@@]1(C(=O)OCC)CCCC[C@@H]2C1=O
InChIInChI=1S/C17H26O4/c1-3-9-16-11-8-13(21-16)17(15(19)20-4-2)10-6-5-7-12(16)14(17)18/h12-13H,3-11H2,1-2H3/t12-,13-,16+,17+/m1/s1
InChIKeyCTGZEBKHCKNHFK-OMNBBPDLSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate (CID 10494033) is ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate is CCC[C@@]12CC[C@@H](O1)[C@@]1(C(=O)OCC)CCCC[C@@H]2C1=O.
What is the InChIKey of ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate?
The InChIKey is CTGZEBKHCKNHFK-OMNBBPDLSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-9-16-11-8-13(21-16)17(15(19)20-4-2)10-6-5-7-12(16)14(17)18/h12-13H,3-11H2,1-2H3/t12-,13-,16+,17+/m1/s1.
What are the key properties of ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate?
ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate is sourced from PubChem (CID 10494033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).