[(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate

C24H32O6 — CID 44584195

IUPAC[(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C24H32O6/c1-13-7-9-21(28-16(4)25)24(6)19(14(2)8-10-22(24)29-17(5)26)12-18-15(3)23(27)30-20(18)11-13/h8,11,19-22H,7,9-10,12H2,1-6H3/b13-11-/t19-,20-,21+,22-,24-/m0/s1
InChIKeyZJOXMWJKQWLNFX-YBFVYHPSSA-N
MW416.51 g/mol
LogP4.19
Rot. Bonds2

About [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate

[(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate (PubChem CID 44584195) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate.

Molecular Properties

Compound Name[(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate
PubChem CID44584195
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C24H32O6/c1-13-7-9-21(28-16(4)25)24(6)19(14(2)8-10-22(24)29-17(5)26)12-18-15(3)23(27)30-20(18)11-13/h8,11,19-22H,7,9-10,12H2,1-6H3/b13-11-/t19-,20-,21+,22-,24-/m0/s1
InChIKeyZJOXMWJKQWLNFX-YBFVYHPSSA-N
XLogP4.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate?
The IUPAC name of [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate (CID 44584195) is [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate.
What is the SMILES notation for [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate?
The canonical SMILES for [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate is CC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C.
What is the InChIKey of [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate?
The InChIKey is ZJOXMWJKQWLNFX-YBFVYHPSSA-N. The full InChI is InChI=1S/C24H32O6/c1-13-7-9-21(28-16(4)25)24(6)19(14(2)8-10-22(24)29-17(5)26)12-18-15(3)23(27)30-20(18)11-13/h8,11,19-22H,7,9-10,12H2,1-6H3/b13-11-/t19-,20-,21+,22-,24-/m0/s1.
What are the key properties of [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate?
[(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate has a molecular weight of 416.51 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8Z,12R,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] acetate is sourced from PubChem (CID 44584195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).