[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

C₂₀H₂₂O₇ — CID 162985925

About [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 162985925) has the molecular formula C₂₀H₂₂O₇ and a molecular weight of 374.39 g/mol. Its IUPAC name is [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
• PubChem CID: 162985925
• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.39 g/mol
• Exact Mass: 374.14
• IUPAC Name: [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
• SMILES: C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12
• InChI: InChI=1S/C20H22O7/c1-9-6-13(25-18(23)20(5)11(3)26-20)16-10(2)17(22)24-14(16)8-19(4)15(21)7-12(9)27-19/h6-7,11,13-14,16H,2,8H2,1,3-5H3/b9-6-/t11-,13+,14+,16+,19-,20-/m1/s1
• InChIKey: IJGHTANSNPLNNN-XYAXWWOVSA-N
• XLogP: 1.77
• TPSA: 91.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.39
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?

The IUPAC name of [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate (CID 162985925) is [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate.

What is the SMILES notation for [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?

The canonical SMILES for [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate is C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12.

What is the InChIKey of [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?

The InChIKey is IJGHTANSNPLNNN-XYAXWWOVSA-N. The full InChI is InChI=1S/C20H22O7/c1-9-6-13(25-18(23)20(5)11(3)26-20)16-10(2)17(22)24-14(16)8-19(4)15(21)7-12(9)27-19/h6-7,11,13-14,16H,2,8H2,1,3-5H3/b9-6-/t11-,13+,14+,16+,19-,20-/m1/s1.

What are the key properties of [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?

[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 162985925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162985925 — identifiers, structure, computed properties (public domain)

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