(4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate

C22H32O4 — CID 163113196

IUPAC(4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate
SMILESCC(=O)OC1C=C(C)CCC2OC2(C)CCC2=C(C)COC2C=C(C)C1
InChIInChI=1S/C22H32O4/c1-14-6-7-21-22(5,26-21)9-8-19-16(3)13-24-20(19)12-15(2)11-18(10-14)25-17(4)23/h10,12,18,20-21H,6-9,11,13H2,1-5H3
InChIKeyRROSMSZEMATWOG-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.65
Rot. Bonds1

About (4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate

(4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate (PubChem CID 163113196) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate.

Molecular Properties

Compound Name(4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate
PubChem CID163113196
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate
SMILESCC(=O)OC1C=C(C)CCC2OC2(C)CCC2=C(C)COC2C=C(C)C1
InChIInChI=1S/C22H32O4/c1-14-6-7-21-22(5,26-21)9-8-19-16(3)13-24-20(19)12-15(2)11-18(10-14)25-17(4)23/h10,12,18,20-21H,6-9,11,13H2,1-5H3
InChIKeyRROSMSZEMATWOG-UHFFFAOYSA-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'}

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Related Compounds

(4R,6R,9E,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112867
(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112868
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate
CID 74051418
(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-ene-4,6-diol
CID 162946940
[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
CID 91810639
(10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl) acetate
CID 162821397
[(1S,3S,5S,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 91381957
(1S,6S,8R,15R)-3,8,12-trimethyl-16-methylidene-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11-dien-15-ol
CID 162869434

Frequently Asked Questions

What is the IUPAC name of (4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate?
The IUPAC name of (4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate (CID 163113196) is (4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate.
What is the SMILES notation for (4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate?
The canonical SMILES for (4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate is CC(=O)OC1C=C(C)CCC2OC2(C)CCC2=C(C)COC2C=C(C)C1.
What is the InChIKey of (4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate?
The InChIKey is RROSMSZEMATWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-14-6-7-21-22(5,26-21)9-8-19-16(3)13-24-20(19)12-15(2)11-18(10-14)25-17(4)23/h10,12,18,20-21H,6-9,11,13H2,1-5H3.
What are the key properties of (4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate?
(4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-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 (4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate is sourced from PubChem (CID 163113196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).