[(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate

C22H22O7 — CID 162657545

IUPAC[(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate
SMILESCC(=O)O[C@H]1CC2=C(/C=C\C=C\[C@@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]13)C(=O)OC2
InChIInChI=1S/C22H22O7/c1-13(23)28-17-9-15-12-27-20(24)16(15)5-3-4-7-22(2)10-18(14-6-8-26-11-14)29-21(25)19(17)22/h3-8,11,17-19H,9-10,12H2,1-2H3/b5-3-,7-4+/t17-,18+,19+,22-/m0/s1
InChIKeyNWUYEADEHBHEPL-ZTLXAHTCSA-N
MW398.41 g/mol
LogP3.19
Rot. Bonds2

About [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate

[(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate (PubChem CID 162657545) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate
PubChem CID162657545
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate
SMILESCC(=O)O[C@H]1CC2=C(/C=C\C=C\[C@@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]13)C(=O)OC2
InChIInChI=1S/C22H22O7/c1-13(23)28-17-9-15-12-27-20(24)16(15)5-3-4-7-22(2)10-18(14-6-8-26-11-14)29-21(25)19(17)22/h3-8,11,17-19H,9-10,12H2,1-2H3/b5-3-,7-4+/t17-,18+,19+,22-/m0/s1
InChIKeyNWUYEADEHBHEPL-ZTLXAHTCSA-N
XLogP3.19
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate?
The IUPAC name of [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate (CID 162657545) is [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate.
What is the SMILES notation for [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate?
The canonical SMILES for [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate is CC(=O)O[C@H]1CC2=C(/C=C\C=C\[C@@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]13)C(=O)OC2.
What is the InChIKey of [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate?
The InChIKey is NWUYEADEHBHEPL-ZTLXAHTCSA-N. The full InChI is InChI=1S/C22H22O7/c1-13(23)28-17-9-15-12-27-20(24)16(15)5-3-4-7-22(2)10-18(14-6-8-26-11-14)29-21(25)19(17)22/h3-8,11,17-19H,9-10,12H2,1-2H3/b5-3-,7-4+/t17-,18+,19+,22-/m0/s1.
What are the key properties of [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate?
[(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate has a molecular weight of 398.41 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,9Z,11E,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9,11-trien-2-yl] acetate is sourced from PubChem (CID 162657545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).