(1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate

C18H19O6- — CID 134864206

IUPAC(1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate
SMILESCC[C@H]1/C=C2/C(=O)OC([O-])=C2C[C@@]2(C)C(=O)OC(=O)/C2=C/[C@H]1CC
InChIInChI=1S/C18H20O6/c1-4-9-6-11-12(15(20)23-14(11)19)8-18(3)13(7-10(9)5-2)16(21)24-17(18)22/h6-7,9-10,20H,4-5,8H2,1-3H3/p-1/b11-6+,13-7-/t9-,10+,18+/m0/s1
InChIKeyHEQLMEPVQBQLCH-CRFAHBOBSA-M
MW331.34 g/mol
LogP1.51
Rot. Bonds2

About (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate

(1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate (PubChem CID 134864206) has the molecular formula C18H19O6- and a molecular weight of 331.34 g/mol. Its IUPAC name is (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate.

Molecular Properties

Compound Name(1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate
PubChem CID134864206
Molecular FormulaC18H19O6-
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate
SMILESCC[C@H]1/C=C2/C(=O)OC([O-])=C2C[C@@]2(C)C(=O)OC(=O)/C2=C/[C@H]1CC
InChIInChI=1S/C18H20O6/c1-4-9-6-11-12(15(20)23-14(11)19)8-18(3)13(7-10(9)5-2)16(21)24-17(18)22/h6-7,9-10,20H,4-5,8H2,1-3H3/p-1/b11-6+,13-7-/t9-,10+,18+/m0/s1
InChIKeyHEQLMEPVQBQLCH-CRFAHBOBSA-M
XLogP1.51
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate?
The IUPAC name of (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate (CID 134864206) is (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate.
What is the SMILES notation for (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate?
The canonical SMILES for (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate is CC[C@H]1/C=C2/C(=O)OC([O-])=C2C[C@@]2(C)C(=O)OC(=O)/C2=C/[C@H]1CC.
What is the InChIKey of (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate?
The InChIKey is HEQLMEPVQBQLCH-CRFAHBOBSA-M. The full InChI is InChI=1S/C18H20O6/c1-4-9-6-11-12(15(20)23-14(11)19)8-18(3)13(7-10(9)5-2)16(21)24-17(18)22/h6-7,9-10,20H,4-5,8H2,1-3H3/p-1/b11-6+,13-7-/t9-,10+,18+/m0/s1.
What are the key properties of (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate?
(1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate has a molecular weight of 331.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7E,9R,10S,11E)-9,10-diethyl-1-methyl-6,13,15-trioxo-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-3,7,11-trien-4-olate is sourced from PubChem (CID 134864206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).