(10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate

C17H20O4 — CID 91715936

IUPAC(10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate
SMILESCC(=O)OC12CC(C)(C)C(C=C1C)C1C(=O)C=CC(=O)C12
InChIInChI=1S/C17H20O4/c1-9-7-11-14-12(19)5-6-13(20)15(14)17(9,21-10(2)18)8-16(11,3)4/h5-7,11,14-15H,8H2,1-4H3
InChIKeyJMAJEHMBHUMWMW-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.23
Rot. Bonds1

About (10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate

(10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate (PubChem CID 91715936) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate.

Molecular Properties

Compound Name(10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate
PubChem CID91715936
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate
SMILESCC(=O)OC12CC(C)(C)C(C=C1C)C1C(=O)C=CC(=O)C12
InChIInChI=1S/C17H20O4/c1-9-7-11-14-12(19)5-6-13(20)15(14)17(9,21-10(2)18)8-16(11,3)4/h5-7,11,14-15H,8H2,1-4H3
InChIKeyJMAJEHMBHUMWMW-UHFFFAOYSA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

preandiloid C
CID 91820040
methyl (4aR,8aR)-7-(1-methoxy-1-oxopropan-2-yl)-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
CID 44419530
[(1R,2R,7R,8aR)-1,8a-dimethyl-7-[(2S)-2-methyloxiran-2-yl]-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 145966499
[(1R,2R,7S,8aR)-1,8a-dimethyl-7-[(2R)-2-methyloxiran-2-yl]-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 145972368
[(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate
CID 177378215
[(1R,2S,4aR,8aR)-7-[(2R)-1-methoxy-1-oxopropan-2-yl]-1,8a-dimethyl-6-oxo-1,2,3,4,4a,5-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 101517805
methyl 2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 162878597
Methyl 5,9,13-trimethyl-6-(2-methylbut-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate
CID 162901355
methyl (1R,4S,5S,6R,9R,13S)-5,9,13-trimethyl-6-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate
CID 162901356
[(2R,3S,4R,4aR,8aR)-3,4,8,8a-tetramethyl-6-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
CID 162933971
Methyl 7-(1-methoxy-1-oxopropan-2-yl)-8a-methyl-2-(2-methylbut-2-enoyloxy)-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
CID 162992245
methyl (1S,2R,4aS,8aS)-7-[(2S)-1-methoxy-1-oxopropan-2-yl]-8a-methyl-2-[(Z)-2-methylbut-2-enoyl]oxy-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
CID 162992246

Frequently Asked Questions

What is the IUPAC name of (10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate?
The IUPAC name of (10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate (CID 91715936) is (10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate.
What is the SMILES notation for (10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate?
The canonical SMILES for (10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate is CC(=O)OC12CC(C)(C)C(C=C1C)C1C(=O)C=CC(=O)C12.
What is the InChIKey of (10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate?
The InChIKey is JMAJEHMBHUMWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-9-7-11-14-12(19)5-6-13(20)15(14)17(9,21-10(2)18)8-16(11,3)4/h5-7,11,14-15H,8H2,1-4H3.
What are the key properties of (10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate?
(10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate has a molecular weight of 288.34 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10,12,12-trimethyl-3,6-dioxo-1-tricyclo[6.2.2.02,7]dodeca-4,9-dienyl) acetate is sourced from PubChem (CID 91715936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).