methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate

C14H16O4 — CID 135041530

IUPACmethyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC)Cc3ccccc3[C@@H]1O2
InChIInChI=1S/C14H16O4/c1-16-13(15)11-8-14(17-2)7-9-5-3-4-6-10(9)12(11)18-14/h3-6,11-12H,7-8H2,1-2H3/t11-,12+,14-/m1/s1
InChIKeyYFKBAMBXDPYGPI-MBNYWOFBSA-N
MW248.28 g/mol
LogP1.84
Rot. Bonds2

About methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate

methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (PubChem CID 135041530) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
PubChem CID135041530
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(OC)Cc3ccccc3[C@@H]1O2
InChIInChI=1S/C14H16O4/c1-16-13(15)11-8-14(17-2)7-9-5-3-4-6-10(9)12(11)18-14/h3-6,11-12H,7-8H2,1-2H3/t11-,12+,14-/m1/s1
InChIKeyYFKBAMBXDPYGPI-MBNYWOFBSA-N
XLogP1.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate with MolForge

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Related Compounds

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CID 10267052
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
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CID 124511173
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
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dimethyl (1S,2R,3R)-1-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 13171844
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612
methyl 1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate;hydrochloride
CID 91798750
methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
CID 159601219
methyl 2-(2-fluorophenyl)-1-oxaspiro[5.5]undecane-3-carboxylate
CID 123806945
methyl (1R,2R)-2-(furan-2-carbonyl)-1-hydroxy-1,3-dihydroindene-2-carboxylate
CID 102596315

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The IUPAC name of methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (CID 135041530) is methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The canonical SMILES for methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is COC(=O)[C@@H]1C[C@@]2(OC)Cc3ccccc3[C@@H]1O2.
What is the InChIKey of methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The InChIKey is YFKBAMBXDPYGPI-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H16O4/c1-16-13(15)11-8-14(17-2)7-9-5-3-4-6-10(9)12(11)18-14/h3-6,11-12H,7-8H2,1-2H3/t11-,12+,14-/m1/s1.
What are the key properties of methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,11R)-9-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 135041530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).