dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate

C17H20O6 — CID 124524681

IUPACdimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)O[C@@]1(C)[C@@H]1[C@@H]2[C@@]2(C)C=C[C@H]1O2
InChIInChI=1S/C17H20O6/c1-15-7-6-8(22-15)9-12(15)17(3)11(14(19)21-5)10(13(18)20-4)16(9,2)23-17/h6-9,12H,1-5H3/t8-,9+,12-,15-,16+,17-/m1/s1
InChIKeyXWPHQVZRCZJWTC-GQJOSXDUSA-N
MW320.34 g/mol
LogP1.15
Rot. Bonds2

About dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate

dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate (PubChem CID 124524681) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate
PubChem CID124524681
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Namedimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)O[C@@]1(C)[C@@H]1[C@@H]2[C@@]2(C)C=C[C@H]1O2
InChIInChI=1S/C17H20O6/c1-15-7-6-8(22-15)9-12(15)17(3)11(14(19)21-5)10(13(18)20-4)16(9,2)23-17/h6-9,12H,1-5H3/t8-,9+,12-,15-,16+,17-/m1/s1
InChIKeyXWPHQVZRCZJWTC-GQJOSXDUSA-N
XLogP1.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate with MolForge

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Related Compounds

3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 73035373
tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658181
methyl (1R,2S,3S,4S)-4-methyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100930853
dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 177473022
dimethyl (1S,4S)-1-trimethylsilyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 71560346
methyl 3-(7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoate
CID 2861224
methyl 5-[(3aS,4R,7R,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 98198291
methyl 3-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 715006
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
CID 101269112
methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
CID 56641258
dimethyl 5,5-dimethyl-2-(4-methylphenyl)-2H-furan-3,4-dicarboxylate
CID 177414225

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate (CID 124524681) is dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C)O[C@@]1(C)[C@@H]1[C@@H]2[C@@]2(C)C=C[C@H]1O2.
What is the InChIKey of dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate?
The InChIKey is XWPHQVZRCZJWTC-GQJOSXDUSA-N. The full InChI is InChI=1S/C17H20O6/c1-15-7-6-8(22-15)9-12(15)17(3)11(14(19)21-5)10(13(18)20-4)16(9,2)23-17/h6-9,12H,1-5H3/t8-,9+,12-,15-,16+,17-/m1/s1.
What are the key properties of dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate?
dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate has a molecular weight of 320.34 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate is sourced from PubChem (CID 124524681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).