ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate

C17H18O4 — CID 101451882

IUPACethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate
SMILESCCOC(=O)C1(CC(C)=O)[C@@H]2[C@H]1[C@@H]1O[C@H]2c2ccccc21
InChIInChI=1S/C17H18O4/c1-3-20-16(19)17(8-9(2)18)12-13(17)15-11-7-5-4-6-10(11)14(12)21-15/h4-7,12-15H,3,8H2,1-2H3/t12-,13+,14+,15-,17?
InChIKeyXRWZEEQUOUYDIX-ZZODZRLESA-N
MW286.33 g/mol
LogP2.59
Rot. Bonds4

About ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate

ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate (PubChem CID 101451882) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate.

Molecular Properties

Compound Nameethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate
PubChem CID101451882
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Nameethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate
SMILESCCOC(=O)C1(CC(C)=O)[C@@H]2[C@H]1[C@@H]1O[C@H]2c2ccccc21
InChIInChI=1S/C17H18O4/c1-3-20-16(19)17(8-9(2)18)12-13(17)15-11-7-5-4-6-10(11)14(12)21-15/h4-7,12-15H,3,8H2,1-2H3/t12-,13+,14+,15-,17?
InChIKeyXRWZEEQUOUYDIX-ZZODZRLESA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate with MolForge

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Related Compounds

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ethyl (1R,8S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
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dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate?
The IUPAC name of ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate (CID 101451882) is ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate.
What is the SMILES notation for ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate?
The canonical SMILES for ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate is CCOC(=O)C1(CC(C)=O)[C@@H]2[C@H]1[C@@H]1O[C@H]2c2ccccc21.
What is the InChIKey of ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate?
The InChIKey is XRWZEEQUOUYDIX-ZZODZRLESA-N. The full InChI is InChI=1S/C17H18O4/c1-3-20-16(19)17(8-9(2)18)12-13(17)15-11-7-5-4-6-10(11)14(12)21-15/h4-7,12-15H,3,8H2,1-2H3/t12-,13+,14+,15-,17?.
What are the key properties of ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate?
ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,8S,9R,11S)-10-(2-oxopropyl)-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 101451882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).