[(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate

C19H24O5 — CID 101115380

IUPAC[(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate
SMILESCC(=O)O[C@H]1C(C)(C)C2C3C(=O)C=C(C)C2[C@]1(OC(C)=O)C=C3C
InChIInChI=1S/C19H24O5/c1-9-7-13(22)14-10(2)8-19(24-12(4)21)15(9)16(14)18(5,6)17(19)23-11(3)20/h7-8,14-17H,1-6H3/t14?,15?,16?,17-,19+/m0/s1
InChIKeyPJVMRIITHICUBE-ILCLNCQGSA-N
MW332.40 g/mol
LogP2.60
Rot. Bonds2

About [(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate

[(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate (PubChem CID 101115380) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate.

Molecular Properties

Compound Name[(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate
PubChem CID101115380
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name[(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate
SMILESCC(=O)O[C@H]1C(C)(C)C2C3C(=O)C=C(C)C2[C@]1(OC(C)=O)C=C3C
InChIInChI=1S/C19H24O5/c1-9-7-13(22)14-10(2)8-19(24-12(4)21)15(9)16(14)18(5,6)17(19)23-11(3)20/h7-8,14-17H,1-6H3/t14?,15?,16?,17-,19+/m0/s1
InChIKeyPJVMRIITHICUBE-ILCLNCQGSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
CID 102585640
[(7R)-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
CID 5319905
[(4S,5R,6S,7R,8R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate
CID 10717522
[(2R,3S,4S,5S)-3-hydroxy-2,6,6,9-tetramethyl-5-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate
CID 101006267
[(1R,2R,3S,4S,5S,7S,8R)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate
CID 163052132
methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 102385443
[(3R)-2,2-dimethyl-4-oxoazetidin-3-yl] acetate
CID 59991126
[(1R,2S,4R,6R,7R,8R)-6-hydroxy-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] 3-methylbutanoate
CID 162896404
dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 102314109
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 11588759
methyl (10R,13S,17S)-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59048312
(5-bromo-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 13400956

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate?
The IUPAC name of [(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate (CID 101115380) is [(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate.
What is the SMILES notation for [(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate?
The canonical SMILES for [(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate is CC(=O)O[C@H]1C(C)(C)C2C3C(=O)C=C(C)C2[C@]1(OC(C)=O)C=C3C.
What is the InChIKey of [(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate?
The InChIKey is PJVMRIITHICUBE-ILCLNCQGSA-N. The full InChI is InChI=1S/C19H24O5/c1-9-7-13(22)14-10(2)8-19(24-12(4)21)15(9)16(14)18(5,6)17(19)23-11(3)20/h7-8,14-17H,1-6H3/t14?,15?,16?,17-,19+/m0/s1.
What are the key properties of [(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate?
[(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate has a molecular weight of 332.40 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4-acetyloxy-2,6,6,9-tetramethyl-11-oxo-5-tricyclo[5.4.0.04,8]undeca-2,9-dienyl] acetate is sourced from PubChem (CID 101115380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).