(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate

C22H28O5 — CID 162822194

IUPAC(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate
SMILESCC(=O)OC1C=CC(C)(C)C2CCC34OC3C3=C(C)C(=O)OC3CC4C12C
InChIInChI=1S/C22H28O5/c1-11-17-13(26-19(11)24)10-15-21(5)14(6-9-22(15)18(17)27-22)20(3,4)8-7-16(21)25-12(2)23/h7-8,13-16,18H,6,9-10H2,1-5H3
InChIKeyIWHCUIYQYFOMEF-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.33
Rot. Bonds1

About (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate

(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate (PubChem CID 162822194) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate.

Molecular Properties

Compound Name(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate
PubChem CID162822194
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate
SMILESCC(=O)OC1C=CC(C)(C)C2CCC34OC3C3=C(C)C(=O)OC3CC4C12C
InChIInChI=1S/C22H28O5/c1-11-17-13(26-19(11)24)10-15-21(5)14(6-9-22(15)18(17)27-22)20(3,4)8-7-16(21)25-12(2)23/h7-8,13-16,18H,6,9-10H2,1-5H3
InChIKeyIWHCUIYQYFOMEF-UHFFFAOYSA-N
XLogP3.33
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate with MolForge

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Related Compounds

(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate
CID 14286063
[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate
CID 162837242
(1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one
CID 10903129
(1,6a,7-trihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,4a,5,6,7,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
CID 162918047
(5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate
CID 162926440
[(1S,4bS,5R,8R,10aR,12aS)-8-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 73357344
[(1R,4bR,5S,6aS,8R,10aS,10bS,12aR)-8-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 163051198
[(1R,2S,3R,8R,10Z,14R,15S)-2-acetyloxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 101138864
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244
[(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
[(1R,4bR,5R,6aS,8R,10S,10aS,10bR,12aR)-8,10-diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 51398107
[(2R,10R,11R,16S,17S)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-6,14-dioxo-4,15-dioxapentacyclo[9.8.0.02,8.03,5.012,17]nonadec-12-en-10-yl] acetate
CID 59226789

Frequently Asked Questions

What is the IUPAC name of (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate?
The IUPAC name of (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate (CID 162822194) is (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate.
What is the SMILES notation for (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate?
The canonical SMILES for (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate is CC(=O)OC1C=CC(C)(C)C2CCC34OC3C3=C(C)C(=O)OC3CC4C12C.
What is the InChIKey of (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate?
The InChIKey is IWHCUIYQYFOMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-11-17-13(26-19(11)24)10-15-21(5)14(6-9-22(15)18(17)27-22)20(3,4)8-7-16(21)25-12(2)23/h7-8,13-16,18H,6,9-10H2,1-5H3.
What are the key properties of (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate?
(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate has a molecular weight of 372.46 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate is sourced from PubChem (CID 162822194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).