ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate

C16H20O5 — CID 11572881

IUPACethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate
SMILESCCOC(=O)[C@H]1C=C[C@H]2CO[C@@]3(OC)C(=O)C=C[C@]1(C)[C@@H]23
InChIInChI=1S/C16H20O5/c1-4-20-14(18)11-6-5-10-9-21-16(19-3)12(17)7-8-15(11,2)13(10)16/h5-8,10-11,13H,4,9H2,1-3H3/t10-,11+,13+,15-,16-/m0/s1
InChIKeyGYEBKUVFALGYSW-LTWQWCQGSA-N
MW292.33 g/mol
LogP1.49
Rot. Bonds3

About ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate

ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate (PubChem CID 11572881) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate
PubChem CID11572881
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate
SMILESCCOC(=O)[C@H]1C=C[C@H]2CO[C@@]3(OC)C(=O)C=C[C@]1(C)[C@@H]23
InChIInChI=1S/C16H20O5/c1-4-20-14(18)11-6-5-10-9-21-16(19-3)12(17)7-8-15(11,2)13(10)16/h5-8,10-11,13H,4,9H2,1-3H3/t10-,11+,13+,15-,16-/m0/s1
InChIKeyGYEBKUVFALGYSW-LTWQWCQGSA-N
XLogP1.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate with MolForge

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Related Compounds

Oblongolide L
CID 11545346
ethyl (1S,5R,7S)-7-acetyloxy-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxylate
CID 127042783
(1-Acetyl-1-butoxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
CID 73001976
(1R,4R,8R,12R)-1-methoxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10489101
7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate
CID 11645718
[2-oxo-2-[(10R,13S)-6,10,13-trimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 90699582
[2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90725432
methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 10849186
(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10881743
methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate
CID 10958419
methyl (1R,4R,7S,8R,12R)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 11065763
methyl (1S,5R,12R,13S,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate
CID 11121480

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate?
The IUPAC name of ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate (CID 11572881) is ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate.
What is the SMILES notation for ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate?
The canonical SMILES for ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate is CCOC(=O)[C@H]1C=C[C@H]2CO[C@@]3(OC)C(=O)C=C[C@]1(C)[C@@H]23.
What is the InChIKey of ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate?
The InChIKey is GYEBKUVFALGYSW-LTWQWCQGSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-20-14(18)11-6-5-10-9-21-16(19-3)12(17)7-8-15(11,2)13(10)16/h5-8,10-11,13H,4,9H2,1-3H3/t10-,11+,13+,15-,16-/m0/s1.
What are the key properties of ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate?
ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,7S,8R,12R)-1-methoxy-8-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate is sourced from PubChem (CID 11572881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).