[(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate

C16H18O5 — CID 11460473

IUPAC[(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](C(=O)[C@@H]3CC(=O)OC[C@@H]31)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H18O5/c1-8(17)21-7-16-10-3-2-9(4-10)14(16)15(19)11-5-13(18)20-6-12(11)16/h2-3,9-12,14H,4-7H2,1H3/t9-,10+,11-,12+,14+,16-/m1/s1
InChIKeyVESVJSWIFSBMCZ-KYTKKLGHSA-N
MW290.31 g/mol
LogP1.12
Rot. Bonds2

About [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate

[(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate (PubChem CID 11460473) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate
PubChem CID11460473
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](C(=O)[C@@H]3CC(=O)OC[C@@H]31)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H18O5/c1-8(17)21-7-16-10-3-2-9(4-10)14(16)15(19)11-5-13(18)20-6-12(11)16/h2-3,9-12,14H,4-7H2,1H3/t9-,10+,11-,12+,14+,16-/m1/s1
InChIKeyVESVJSWIFSBMCZ-KYTKKLGHSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate with MolForge

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Related Compounds

Tert-butyl 4,4-dimethyltricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 14288782
methyl (2R)-6-methyl-2-(methylperoxymethyl)tricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 134979320
Tricyclo[5.2.1.0(2,6)]decane-2,6-dicarboxylic acid, 4-methylene-, dimethyl ester
CID 548810
dimethyl (1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-8-ene-2,6-dicarboxylate
CID 13426378
Ethyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12548515
(1-Cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21136899
Ethyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22172260
Butyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22172270
Propyl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22172274
Methyl 2-(2-ethoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22172282
Propan-2-yl 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22172307
(1-Propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22967724

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate?
The IUPAC name of [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate (CID 11460473) is [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate?
The canonical SMILES for [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate is CC(=O)OC[C@]12[C@H](C(=O)[C@@H]3CC(=O)OC[C@@H]31)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate?
The InChIKey is VESVJSWIFSBMCZ-KYTKKLGHSA-N. The full InChI is InChI=1S/C16H18O5/c1-8(17)21-7-16-10-3-2-9(4-10)14(16)15(19)11-5-13(18)20-6-12(11)16/h2-3,9-12,14H,4-7H2,1H3/t9-,10+,11-,12+,14+,16-/m1/s1.
What are the key properties of [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate?
[(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate has a molecular weight of 290.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,8R,10R,11S)-6,9-dioxo-5-oxatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-2-yl]methyl acetate is sourced from PubChem (CID 11460473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).