methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

C16H20O3 — CID 170988495

IUPACmethyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)O[C@@]1(C)CCC[C@]2(C)C1
InChIInChI=1S/C16H20O3/c1-15-7-4-8-16(2,10-15)19-13-9-11(14(17)18-3)5-6-12(13)15/h5-6,9H,4,7-8,10H2,1-3H3/t15-,16+/m1/s1
InChIKeyRAUUGBPXYHVITK-CVEARBPZSA-N
MW260.33 g/mol
LogP3.46
Rot. Bonds1

About methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (PubChem CID 170988495) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
PubChem CID170988495
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)O[C@@]1(C)CCC[C@]2(C)C1
InChIInChI=1S/C16H20O3/c1-15-7-4-8-16(2,10-15)19-13-9-11(14(17)18-3)5-6-12(13)15/h5-6,9H,4,7-8,10H2,1-3H3/t15-,16+/m1/s1
InChIKeyRAUUGBPXYHVITK-CVEARBPZSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate with MolForge

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Related Compounds

methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
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methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
CID 84820512
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate
CID 163092544
methyl 4-oxospiro[3H-chromene-2,1'-cyclopentane]-6-carboxylate
CID 58407044
methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate
CID 163051770
methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate
CID 15385053
dimethyl 2-acetyl-1,3-dihydroindene-2,5-dicarboxylate
CID 10468672
methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
CID 46844484

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The IUPAC name of methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (CID 170988495) is methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is COC(=O)c1ccc2c(c1)O[C@@]1(C)CCC[C@]2(C)C1.
What is the InChIKey of methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The InChIKey is RAUUGBPXYHVITK-CVEARBPZSA-N. The full InChI is InChI=1S/C16H20O3/c1-15-7-4-8-16(2,10-15)19-13-9-11(14(17)18-3)5-6-12(13)15/h5-6,9H,4,7-8,10H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 170988495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).