dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate

C22H28O12 — CID 10528860

IUPACdimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate
SMILESCOC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12C(=O)OC
InChIInChI=1S/C22H28O12/c1-27-12-10-19(18(26)29-3)14(22(33-7,34-8)15(12)23)13-11(16(24)28-2)9-20(19,30-4)17(25)21(13,31-5)32-6/h9-10,13-14H,1-8H3/t13-,14+,19+,20+/m1/s1
InChIKeyVQLGTZSSQRAKSG-NIHZBZNOSA-N
MW484.45 g/mol
LogP-0.45
Rot. Bonds8

About dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate

dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate (PubChem CID 10528860) has the molecular formula C22H28O12 and a molecular weight of 484.45 g/mol. Its IUPAC name is dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate
PubChem CID10528860
Molecular FormulaC22H28O12
Molecular Weight484.45 g/mol
Exact Mass484.16
IUPAC Namedimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate
SMILESCOC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12C(=O)OC
InChIInChI=1S/C22H28O12/c1-27-12-10-19(18(26)29-3)14(22(33-7,34-8)15(12)23)13-11(16(24)28-2)9-20(19,30-4)17(25)21(13,31-5)32-6/h9-10,13-14H,1-8H3/t13-,14+,19+,20+/m1/s1
InChIKeyVQLGTZSSQRAKSG-NIHZBZNOSA-N
XLogP-0.45
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate (CID 10528860) is dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate is COC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate?
The InChIKey is VQLGTZSSQRAKSG-NIHZBZNOSA-N. The full InChI is InChI=1S/C22H28O12/c1-27-12-10-19(18(26)29-3)14(22(33-7,34-8)15(12)23)13-11(16(24)28-2)9-20(19,30-4)17(25)21(13,31-5)32-6/h9-10,13-14H,1-8H3/t13-,14+,19+,20+/m1/s1.
What are the key properties of dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate?
dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate has a molecular weight of 484.45 g/mol, XLogP of -0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate is sourced from PubChem (CID 10528860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).