ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate

C16H24O4 — CID 10826607

IUPACethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate
SMILESCCOC(=O)[C@]12CCCCC[C@H](C1=O)[C@]1(C)CC[C@H]2O1
InChIInChI=1S/C16H24O4/c1-3-19-14(18)16-9-6-4-5-7-11(13(16)17)15(2)10-8-12(16)20-15/h11-12H,3-10H2,1-2H3/t11-,12-,15+,16+/m1/s1
InChIKeyCLLMCTWGQSBRQP-MPTQWLOMSA-N
MW280.36 g/mol
LogP2.64
Rot. Bonds2

About ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate

ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate (PubChem CID 10826607) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate
PubChem CID10826607
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate
SMILESCCOC(=O)[C@]12CCCCC[C@H](C1=O)[C@]1(C)CC[C@H]2O1
InChIInChI=1S/C16H24O4/c1-3-19-14(18)16-9-6-4-5-7-11(13(16)17)15(2)10-8-12(16)20-15/h11-12H,3-10H2,1-2H3/t11-,12-,15+,16+/m1/s1
InChIKeyCLLMCTWGQSBRQP-MPTQWLOMSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.64
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,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate?
The IUPAC name of ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate (CID 10826607) is ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate.
What is the SMILES notation for ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate?
The canonical SMILES for ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate is CCOC(=O)[C@]12CCCCC[C@H](C1=O)[C@]1(C)CC[C@H]2O1.
What is the InChIKey of ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate?
The InChIKey is CLLMCTWGQSBRQP-MPTQWLOMSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-19-14(18)16-9-6-4-5-7-11(13(16)17)15(2)10-8-12(16)20-15/h11-12H,3-10H2,1-2H3/t11-,12-,15+,16+/m1/s1.
What are the key properties of ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate?
ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,7S,8S,11R)-8-methyl-12-oxo-13-oxatricyclo[5.4.1.18,11]tridecane-1-carboxylate is sourced from PubChem (CID 10826607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).