[(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate

C17H18O6 — CID 154732101

IUPAC[(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]23O[C@@H]2[C@@H](OC3=O)c2c(C)coc2C=C1C
InChIInChI=1S/C17H18O6/c1-8-6-12-13(9(2)7-20-12)14-15-17(23-15,16(19)22-14)5-4-11(8)21-10(3)18/h6-7,11,14-15H,4-5H2,1-3H3/t11-,14-,15+,17-/m0/s1
InChIKeyZJPVGXJXVIUSQM-RMIITELYSA-N
MW318.33 g/mol
LogP2.45
Rot. Bonds1

About [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate

[(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate (PubChem CID 154732101) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate
PubChem CID154732101
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name[(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]23O[C@@H]2[C@@H](OC3=O)c2c(C)coc2C=C1C
InChIInChI=1S/C17H18O6/c1-8-6-12-13(9(2)7-20-12)14-15-17(23-15,16(19)22-14)5-4-11(8)21-10(3)18/h6-7,11,14-15H,4-5H2,1-3H3/t11-,14-,15+,17-/m0/s1
InChIKeyZJPVGXJXVIUSQM-RMIITELYSA-N
XLogP2.45
TPSA78.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate with MolForge

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Related Compounds

(3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate
CID 85439559
(1S,4E,12S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one
CID 5319035
(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
CID 10986648
(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate
CID 604345
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
CID 162954825
(8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) acetate
CID 162843078
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
[(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate
CID 162919802
[(4S,4aR,5R,6R,8aR)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 102597113
methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 102385443
(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate
CID 613722

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate?
The IUPAC name of [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate (CID 154732101) is [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate.
What is the SMILES notation for [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate?
The canonical SMILES for [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate is CC(=O)O[C@H]1CC[C@]23O[C@@H]2[C@@H](OC3=O)c2c(C)coc2C=C1C.
What is the InChIKey of [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate?
The InChIKey is ZJPVGXJXVIUSQM-RMIITELYSA-N. The full InChI is InChI=1S/C17H18O6/c1-8-6-12-13(9(2)7-20-12)14-15-17(23-15,16(19)22-14)5-4-11(8)21-10(3)18/h6-7,11,14-15H,4-5H2,1-3H3/t11-,14-,15+,17-/m0/s1.
What are the key properties of [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate?
[(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate has a molecular weight of 318.33 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate is sourced from PubChem (CID 154732101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).