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

C15H18O5 — CID 11065763

IUPACmethyl (1R,4R,7S,8R,12R)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@]3(OC)OC[C@H](C=C[C@@H]1C)[C@@H]32
InChIInChI=1S/C15H18O5/c1-9-4-5-10-8-20-15(19-3)11(16)6-7-14(9,12(10)15)13(17)18-2/h4-7,9-10,12H,8H2,1-3H3/t9-,10-,12+,14+,15-/m0/s1
InChIKeyJFXVNFGWHDUVMR-JPXUEEETSA-N
MW278.30 g/mol
LogP1.10
Rot. Bonds2

About 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

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 (PubChem CID 11065763) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1R,4R,7S,8R,12R)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
PubChem CID11065763
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl (1R,4R,7S,8R,12R)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@]3(OC)OC[C@H](C=C[C@@H]1C)[C@@H]32
InChIInChI=1S/C15H18O5/c1-9-4-5-10-8-20-15(19-3)11(16)6-7-14(9,12(10)15)13(17)18-2/h4-7,9-10,12H,8H2,1-3H3/t9-,10-,12+,14+,15-/m0/s1
InChIKeyJFXVNFGWHDUVMR-JPXUEEETSA-N
XLogP1.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(1R,4R,8R,12R)-1-methoxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10489101
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
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
methyl (4aS,8aR)-8,8-dimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101348300
methyl (4S,4aS,8aR)-6,8,8-trimethoxy-4-methyl-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 101941042
S-methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carbothioate
CID 10684153
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 (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
ethyl (1R,4R,7S,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7-carboxylate
CID 11509398
(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11537322
methyl (1R,4R,8S,12R)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 11579994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12C=CC(=O)[C@]3(OC)OC[C@H](C=C[C@@H]1C)[C@@H]32.
What is the InChIKey of 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?
The InChIKey is JFXVNFGWHDUVMR-JPXUEEETSA-N. The full InChI is InChI=1S/C15H18O5/c1-9-4-5-10-8-20-15(19-3)11(16)6-7-14(9,12(10)15)13(17)18-2/h4-7,9-10,12H,8H2,1-3H3/t9-,10-,12+,14+,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 278.30 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11065763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).