methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate

C18H22O8 — CID 101401913

IUPACmethyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate
SMILESCOC(=O)C1=CC(=O)C(OC)(OC)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C(OC)(OC)C1=O
InChIInChI=1S/C18H22O8/c1-22-16(21)10-8-12(19)18(25-4,26-5)14-11-7-6-9(13(10)14)15(20)17(11,23-2)24-3/h6-9,11,13-14H,1-5H3/t9-,11+,13+,14-/m0/s1
InChIKeyLVSIPULTABJNSQ-FRJFDASCSA-N
MW366.37 g/mol
LogP0.26
Rot. Bonds5

About methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate

methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate (PubChem CID 101401913) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate
PubChem CID101401913
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Namemethyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate
SMILESCOC(=O)C1=CC(=O)C(OC)(OC)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C(OC)(OC)C1=O
InChIInChI=1S/C18H22O8/c1-22-16(21)10-8-12(19)18(25-4,26-5)14-11-7-6-9(13(10)14)15(20)17(11,23-2)24-3/h6-9,11,13-14H,1-5H3/t9-,11+,13+,14-/m0/s1
InChIKeyLVSIPULTABJNSQ-FRJFDASCSA-N
XLogP0.26
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate with MolForge

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Related Compounds

(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 101401921
dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate
CID 10737472
methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 11141116
methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101401915
6,12-bis(dimethoxymethyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 100948449
(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101401918
methyl (1R,2R,6R,7R)-10,10-dimethoxy-3,5,11-trioxo-4-phenyl-4-azatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 101401923
methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate
CID 100946159
methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 15425725
dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 101401932
(1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
CID 101086298
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate?
The IUPAC name of methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate (CID 101401913) is methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate.
What is the SMILES notation for methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate?
The canonical SMILES for methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate is COC(=O)C1=CC(=O)C(OC)(OC)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C(OC)(OC)C1=O.
What is the InChIKey of methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate?
The InChIKey is LVSIPULTABJNSQ-FRJFDASCSA-N. The full InChI is InChI=1S/C18H22O8/c1-22-16(21)10-8-12(19)18(25-4,26-5)14-11-7-6-9(13(10)14)15(20)17(11,23-2)24-3/h6-9,11,13-14H,1-5H3/t9-,11+,13+,14-/m0/s1.
What are the key properties of methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate?
methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate is sourced from PubChem (CID 101401913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).