[(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate

C22H38O3 — CID 46223439

IUPAC[(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCO[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C22H38O3/c1-16(23)24-15-17-7-8-19-21(4)12-6-11-20(2,3)18(21)9-13-22(19,5)25-14-10-17/h17-19H,6-15H2,1-5H3/t17-,18+,19-,21+,22-/m1/s1
InChIKeyZQSXEOHDZPOEDT-BZEYQNPTSA-N
MW350.54 g/mol
LogP5.37
Rot. Bonds2

About [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate

[(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate (PubChem CID 46223439) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate
PubChem CID46223439
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name[(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCO[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C22H38O3/c1-16(23)24-15-17-7-8-19-21(4)12-6-11-20(2,3)18(21)9-13-22(19,5)25-14-10-17/h17-19H,6-15H2,1-5H3/t17-,18+,19-,21+,22-/m1/s1
InChIKeyZQSXEOHDZPOEDT-BZEYQNPTSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate with MolForge

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Related Compounds

2-Naphthalenol, decahydro-5,5,8a-trimethyl-, 2-acetate
CID 91151
[(1S,2S,4aS,8aS)-2-acetyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl acetate
CID 10591062
11,12-Diacetoxydrimane
CID 10758347
NCGC00380376-01_C22H40O3_1-Naphthalenepentanol, decahydro-2-hydroxy-gamma,2,5,5,8a-pentamethyl-, alpha-acetate
CID 56776325
[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 21681319
2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 44585997
[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-methylpentanoate
CID 155510975
[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate
CID 155546754
(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid
CID 46223218
(1R,2S,7S,10R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane
CID 46223220
[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 162919545
2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethyl acetate
CID 163044301

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate?
The IUPAC name of [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate (CID 46223439) is [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate?
The canonical SMILES for [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate is CC(=O)OC[C@H]1CCO[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate?
The InChIKey is ZQSXEOHDZPOEDT-BZEYQNPTSA-N. The full InChI is InChI=1S/C22H38O3/c1-16(23)24-15-17-7-8-19-21(4)12-6-11-20(2,3)18(21)9-13-22(19,5)25-14-10-17/h17-19H,6-15H2,1-5H3/t17-,18+,19-,21+,22-/m1/s1.
What are the key properties of [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate?
[(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate has a molecular weight of 350.54 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecan-14-yl]methyl acetate is sourced from PubChem (CID 46223439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).