[(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate

C22H26O6 — CID 23427702

IUPAC[(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2O[C@]3(C=C2C)OC(=O)C(C)=C3C[C@H]2[C@@H](C)C(=O)C=C[C@]12C
InChIInChI=1S/C22H26O6/c1-11-10-22-16(13(3)20(25)28-22)8-15-12(2)17(24)6-7-21(15,5)19(26-14(4)23)9-18(11)27-22/h6-7,10,12,15,18-19H,8-9H2,1-5H3/t12-,15+,18+,19+,21+,22-/m1/s1
InChIKeyAUOMMFOGAUIRHO-SMAZSSBQSA-N
MW386.44 g/mol
LogP3.02
Rot. Bonds1

About [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate

[(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate (PubChem CID 23427702) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate.

Molecular Properties

Compound Name[(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate
PubChem CID23427702
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2O[C@]3(C=C2C)OC(=O)C(C)=C3C[C@H]2[C@@H](C)C(=O)C=C[C@]12C
InChIInChI=1S/C22H26O6/c1-11-10-22-16(13(3)20(25)28-22)8-15-12(2)17(24)6-7-21(15,5)19(26-14(4)23)9-18(11)27-22/h6-7,10,12,15,18-19H,8-9H2,1-5H3/t12-,15+,18+,19+,21+,22-/m1/s1
InChIKeyAUOMMFOGAUIRHO-SMAZSSBQSA-N
XLogP3.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate?
The IUPAC name of [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate (CID 23427702) is [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate.
What is the SMILES notation for [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate?
The canonical SMILES for [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate is CC(=O)O[C@H]1C[C@@H]2O[C@]3(C=C2C)OC(=O)C(C)=C3C[C@H]2[C@@H](C)C(=O)C=C[C@]12C.
What is the InChIKey of [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate?
The InChIKey is AUOMMFOGAUIRHO-SMAZSSBQSA-N. The full InChI is InChI=1S/C22H26O6/c1-11-10-22-16(13(3)20(25)28-22)8-15-12(2)17(24)6-7-21(15,5)19(26-14(4)23)9-18(11)27-22/h6-7,10,12,15,18-19H,8-9H2,1-5H3/t12-,15+,18+,19+,21+,22-/m1/s1.
What are the key properties of [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate?
[(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate has a molecular weight of 386.44 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S,8R,12S,13S,15S)-4,8,12,16-tetramethyl-3,9-dioxo-2,18-dioxatetracyclo[13.2.1.01,5.07,12]octadeca-4,10,16-trien-13-yl] acetate is sourced from PubChem (CID 23427702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).