[(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate

C15H22O5 — CID 163111550

IUPAC[(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)C(=O)/C(C)=C\C(C)(C)[C@](C)(O)C1
InChIInChI=1S/C15H22O5/c1-9-7-14(3,4)15(5,19)8-11(20-10(2)16)6-12(17)13(9)18/h7,11,19H,6,8H2,1-5H3/b9-7-/t11-,15-/m1/s1
InChIKeyNJNSCSVIBSMPIF-ZOZAMDAOSA-N
MW282.34 g/mol
LogP1.57
Rot. Bonds1

About [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate

[(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate (PubChem CID 163111550) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate
PubChem CID163111550
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name[(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)C(=O)/C(C)=C\C(C)(C)[C@](C)(O)C1
InChIInChI=1S/C15H22O5/c1-9-7-14(3,4)15(5,19)8-11(20-10(2)16)6-12(17)13(9)18/h7,11,19H,6,8H2,1-5H3/b9-7-/t11-,15-/m1/s1
InChIKeyNJNSCSVIBSMPIF-ZOZAMDAOSA-N
XLogP1.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate with MolForge

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Related Compounds

[(3S,3aR,7S,8aR,9aR)-3,5,8a-trimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate
CID 12048078
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
[(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate
CID 14589098
(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
CID 131706774
(1-acetyloxy-2,2-dimethyl-6-methylidenepiperidin-4-yl) acetate
CID 89160679
(8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl) acetate
CID 162936230
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936
(4,9-dioxo-2,3-dihydrobenzo[f][1]benzofuran-2-yl) acetate
CID 10658838
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 15375852
[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 22801677
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
CID 71394308

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate?
The IUPAC name of [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate (CID 163111550) is [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate.
What is the SMILES notation for [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate?
The canonical SMILES for [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate is CC(=O)O[C@@H]1CC(=O)C(=O)/C(C)=C\C(C)(C)[C@](C)(O)C1.
What is the InChIKey of [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate?
The InChIKey is NJNSCSVIBSMPIF-ZOZAMDAOSA-N. The full InChI is InChI=1S/C15H22O5/c1-9-7-14(3,4)15(5,19)8-11(20-10(2)16)6-12(17)13(9)18/h7,11,19H,6,8H2,1-5H3/b9-7-/t11-,15-/m1/s1.
What are the key properties of [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate?
[(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate has a molecular weight of 282.34 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5Z)-3-hydroxy-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate is sourced from PubChem (CID 163111550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).