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

C22H30O5 — CID 162936949

IUPAC[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(O)C=C(C)CCC[C@@]12C
InChIInChI=1S/C22H30O5/c1-13-7-6-10-21(5)17(14(2)8-9-19(21)26-16(4)23)11-18-15(3)20(24)27-22(18,25)12-13/h8,12,17,19,25H,6-7,9-11H2,1-5H3/t17-,19-,21+,22-/m0/s1
InChIKeyXQNCZSAVXBHWSC-BZNRXQDOSA-N
MW374.48 g/mol
LogP3.97
Rot. Bonds1

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

[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate (PubChem CID 162936949) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate.

Molecular Properties

Compound Name[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
PubChem CID162936949
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(O)C=C(C)CCC[C@@]12C
InChIInChI=1S/C22H30O5/c1-13-7-6-10-21(5)17(14(2)8-9-19(21)26-16(4)23)11-18-15(3)20(24)27-22(18,25)12-13/h8,12,17,19,25H,6-7,9-11H2,1-5H3/t17-,19-,21+,22-/m0/s1
InChIKeyXQNCZSAVXBHWSC-BZNRXQDOSA-N
XLogP3.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
[(8R)-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] acetate
CID 91748551
[(4aS,8R,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 14258972
[(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate
CID 11668945
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
CID 4135982
8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162933298
[(1S,7S,12S,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] benzoate
CID 162877670
(8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-9-yl) 4-hydroxy-2-methylbut-2-enoate
CID 163056274
[(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
CID 11477661

Frequently Asked Questions

What is the IUPAC name of [(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate?
The IUPAC name of [(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate (CID 162936949) is [(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate.
What is the SMILES notation for [(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate?
The canonical SMILES for [(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate is CC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(O)C=C(C)CCC[C@@]12C.
What is the InChIKey of [(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate?
The InChIKey is XQNCZSAVXBHWSC-BZNRXQDOSA-N. The full InChI is InChI=1S/C22H30O5/c1-13-7-6-10-21(5)17(14(2)8-9-19(21)26-16(4)23)11-18-15(3)20(24)27-22(18,25)12-13/h8,12,17,19,25H,6-7,9-11H2,1-5H3/t17-,19-,21+,22-/m0/s1.
What are the key properties of [(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate?
[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate is sourced from PubChem (CID 162936949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).