[(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate

C19H28O6 — CID 10871879

IUPAC[(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@](C)(O)[C@H]2[C@@H]3[C@@H]1[C@]2(C)[C@H](OC(C)=O)CC(=O)C3(C)C
InChIInChI=1S/C19H28O6/c1-9(20)24-11-8-18(5,23)16-15-14(11)19(16,6)13(25-10(2)21)7-12(22)17(15,3)4/h11,13-16,23H,7-8H2,1-6H3/t11-,13-,14-,15+,16-,18-,19+/m1/s1
InChIKeyJFIBZHOUBKSKHL-YCOSEBASSA-N
MW352.43 g/mol
LogP1.87
Rot. Bonds2

About [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate

[(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate (PubChem CID 10871879) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate
PubChem CID10871879
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@](C)(O)[C@H]2[C@@H]3[C@@H]1[C@]2(C)[C@H](OC(C)=O)CC(=O)C3(C)C
InChIInChI=1S/C19H28O6/c1-9(20)24-11-8-18(5,23)16-15-14(11)19(16,6)13(25-10(2)21)7-12(22)17(15,3)4/h11,13-16,23H,7-8H2,1-6H3/t11-,13-,14-,15+,16-,18-,19+/m1/s1
InChIKeyJFIBZHOUBKSKHL-YCOSEBASSA-N
XLogP1.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate with MolForge

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Related Compounds

[(5R,8S,9R,10R,11R,13R,14R,17R)-11-acetyloxy-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 125030285
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
2-[(1R,2R,3R,6R,8S,9S,12S,14S)-8-acetyloxy-3-hydroxy-6,9,12-trimethyl-11-oxo-3-tetracyclo[7.5.0.02,6.012,14]tetradecanyl]propyl acetate
CID 102066443
(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate
CID 51346546
[(1R,3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
CID 162913366
(2-amino-4,4-dimethylcyclopentyl) acetate
CID 174313858
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate
CID 125114016
[(1R,2R,4R,8R,9R,10R,11S,13R,16S)-2,11,16-triacetyloxy-13-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 95242399
[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate
CID 102445283
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936
[(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-3,8,15-triacetyloxy-2,6-dihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 100955930

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate?
The IUPAC name of [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate (CID 10871879) is [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate.
What is the SMILES notation for [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate?
The canonical SMILES for [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate is CC(=O)O[C@@H]1C[C@@](C)(O)[C@H]2[C@@H]3[C@@H]1[C@]2(C)[C@H](OC(C)=O)CC(=O)C3(C)C.
What is the InChIKey of [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate?
The InChIKey is JFIBZHOUBKSKHL-YCOSEBASSA-N. The full InChI is InChI=1S/C19H28O6/c1-9(20)24-11-8-18(5,23)16-15-14(11)19(16,6)13(25-10(2)21)7-12(22)17(15,3)4/h11,13-16,23H,7-8H2,1-6H3/t11-,13-,14-,15+,16-,18-,19+/m1/s1.
What are the key properties of [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate?
[(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate has a molecular weight of 352.43 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,7S,8S,9R,11R)-11-acetyloxy-9-hydroxy-2,6,6,9-tetramethyl-5-oxo-3-tricyclo[5.4.0.02,8]undecanyl] acetate is sourced from PubChem (CID 10871879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).