[(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate

C22H32O4 — CID 162886309

IUPAC[(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate
SMILESCC(=O)O[C@H]1CC2=C(C)CO[C@H]2/C=C(\C)CC[C@@H]2O[C@@]2(C)CC/C=C/1C
InChIInChI=1S/C22H32O4/c1-14-8-9-21-22(5,26-21)10-6-7-15(2)19(25-17(4)23)12-18-16(3)13-24-20(18)11-14/h7,11,19-21H,6,8-10,12-13H2,1-5H3/b14-11+,15-7+/t19-,20-,21-,22-/m0/s1
InChIKeyPAYHCLHMUGUMRE-VPAJQBHHSA-N
MW360.49 g/mol
LogP4.65
Rot. Bonds1

About [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate

[(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate (PubChem CID 162886309) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate
PubChem CID162886309
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate
SMILESCC(=O)O[C@H]1CC2=C(C)CO[C@H]2/C=C(\C)CC[C@@H]2O[C@@]2(C)CC/C=C/1C
InChIInChI=1S/C22H32O4/c1-14-8-9-21-22(5,26-21)10-6-7-15(2)19(25-17(4)23)12-18-16(3)13-24-20(18)11-14/h7,11,19-21H,6,8-10,12-13H2,1-5H3/b14-11+,15-7+/t19-,20-,21-,22-/m0/s1
InChIKeyPAYHCLHMUGUMRE-VPAJQBHHSA-N
XLogP4.65
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate with MolForge

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(1S,2E,6S,8S,11E,13S)-13-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
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Frequently Asked Questions

What is the IUPAC name of [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate?
The IUPAC name of [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate (CID 162886309) is [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate.
What is the SMILES notation for [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate?
The canonical SMILES for [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate is CC(=O)O[C@H]1CC2=C(C)CO[C@H]2/C=C(\C)CC[C@@H]2O[C@@]2(C)CC/C=C/1C.
What is the InChIKey of [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate?
The InChIKey is PAYHCLHMUGUMRE-VPAJQBHHSA-N. The full InChI is InChI=1S/C22H32O4/c1-14-8-9-21-22(5,26-21)10-6-7-15(2)19(25-17(4)23)12-18-16(3)13-24-20(18)11-14/h7,11,19-21H,6,8-10,12-13H2,1-5H3/b14-11+,15-7+/t19-,20-,21-,22-/m0/s1.
What are the key properties of [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate?
[(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate is sourced from PubChem (CID 162886309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).