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

C20H24O10 — CID 10740985

IUPACdimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C=C[C@]21C(=O)OC
InChIInChI=1S/C20H24O10/c1-25-16(23)10-9-11-15(22)20(29-5,30-6)13(10)14-18(11,17(24)26-2)8-7-12(21)19(14,27-3)28-4/h7-9,11,13-14H,1-6H3/t11-,13-,14+,18+/m1/s1
InChIKeyUHTKNCBLGVEEQP-IUWMUCMRSA-N
MW424.40 g/mol
LogP-0.19
Rot. Bonds6

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

dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate (PubChem CID 10740985) has the molecular formula C20H24O10 and a molecular weight of 424.40 g/mol. Its IUPAC name is dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate
PubChem CID10740985
Molecular FormulaC20H24O10
Molecular Weight424.40 g/mol
Exact Mass424.14
IUPAC Namedimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C=C[C@]21C(=O)OC
InChIInChI=1S/C20H24O10/c1-25-16(23)10-9-11-15(22)20(29-5,30-6)13(10)14-18(11,17(24)26-2)8-7-12(21)19(14,27-3)28-4/h7-9,11,13-14H,1-6H3/t11-,13-,14+,18+/m1/s1
InChIKeyUHTKNCBLGVEEQP-IUWMUCMRSA-N
XLogP-0.19
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-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 (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate (CID 10740985) is dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate is COC(=O)C1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C=C[C@]21C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate?
The InChIKey is UHTKNCBLGVEEQP-IUWMUCMRSA-N. The full InChI is InChI=1S/C20H24O10/c1-25-16(23)10-9-11-15(22)20(29-5,30-6)13(10)14-18(11,17(24)26-2)8-7-12(21)19(14,27-3)28-4/h7-9,11,13-14H,1-6H3/t11-,13-,14+,18+/m1/s1.
What are the key properties of dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate?
dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate has a molecular weight of 424.40 g/mol, XLogP of -0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,7S,8S)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate is sourced from PubChem (CID 10740985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).