[(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate

C22H20O6 — CID 98558101

IUPAC[(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate
SMILESCC(=O)O[C@@H]1CC2=C(C1=O)[C@@H]1[C@H]3[C@H]4C5=C(C(=O)[C@H](OC(C)=O)C5)[C@H]5[C@H]3[C@@H]2[C@@H]1[C@H]45
InChIInChI=1S/C22H20O6/c1-5(23)27-9-3-7-11-15-16-12-8-4-10(28-6(2)24)22(26)14(8)20(16)17(11)18(12)19(15)13(7)21(9)25/h9-12,15-20H,3-4H2,1-2H3/t9-,10-,11+,12+,15-,16+,17+,18+,19+,20-/m1/s1
InChIKeyVXUFPLSTEICRPA-OFEFNBAZSA-N
MW380.40 g/mol
LogP1.39
Rot. Bonds2

About [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate

[(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate (PubChem CID 98558101) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate
PubChem CID98558101
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate
SMILESCC(=O)O[C@@H]1CC2=C(C1=O)[C@@H]1[C@H]3[C@H]4C5=C(C(=O)[C@H](OC(C)=O)C5)[C@H]5[C@H]3[C@@H]2[C@@H]1[C@H]45
InChIInChI=1S/C22H20O6/c1-5(23)27-9-3-7-11-15-16-12-8-4-10(28-6(2)24)22(26)14(8)20(16)17(11)18(12)19(15)13(7)21(9)25/h9-12,15-20H,3-4H2,1-2H3/t9-,10-,11+,12+,15-,16+,17+,18+,19+,20-/m1/s1
InChIKeyVXUFPLSTEICRPA-OFEFNBAZSA-N
XLogP1.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate with MolForge

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Related Compounds

(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
CID 10658458
(6-fluoro-3-oxo-1,2-dihydroinden-2-yl) acetate
CID 175010012
(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate
CID 22812774
[(4R)-5-methylidene-2-oxooxan-4-yl] acetate
CID 162949780
trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate
CID 42552848
(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate
CID 86081564
(5-ethenyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl) acetate
CID 140709226
(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate
CID 15140830

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate?
The IUPAC name of [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate (CID 98558101) is [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate.
What is the SMILES notation for [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate?
The canonical SMILES for [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate is CC(=O)O[C@@H]1CC2=C(C1=O)[C@@H]1[C@H]3[C@H]4C5=C(C(=O)[C@H](OC(C)=O)C5)[C@H]5[C@H]3[C@@H]2[C@@H]1[C@H]45.
What is the InChIKey of [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate?
The InChIKey is VXUFPLSTEICRPA-OFEFNBAZSA-N. The full InChI is InChI=1S/C22H20O6/c1-5(23)27-9-3-7-11-15-16-12-8-4-10(28-6(2)24)22(26)14(8)20(16)17(11)18(12)19(15)13(7)21(9)25/h9-12,15-20H,3-4H2,1-2H3/t9-,10-,11+,12+,15-,16+,17+,18+,19+,20-/m1/s1.
What are the key properties of [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate?
[(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate has a molecular weight of 380.40 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,7R,10S,11R,12R,13S,16R)-16-acetyloxy-6,17-dioxo-7-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadeca-5(9),14(18)-dienyl] acetate is sourced from PubChem (CID 98558101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).