[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate

C17H28O3 — CID 166643255

IUPAC[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
SMILESCC(=O)OCC1(C)[C@H]2CC[C@@H](C)[C@@]23CC[C@@](C)(O)[C@@H]1C3
InChIInChI=1S/C17H28O3/c1-11-5-6-13-15(3,10-20-12(2)18)14-9-17(11,13)8-7-16(14,4)19/h11,13-14,19H,5-10H2,1-4H3/t11-,13-,14-,15?,16-,17+/m1/s1
InChIKeyZLMHNCPQIVGXFK-LGXLZINCSA-N
MW280.41 g/mol
LogP3.15
Rot. Bonds2

About [(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate

[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate (PubChem CID 166643255) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
PubChem CID166643255
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
SMILESCC(=O)OCC1(C)[C@H]2CC[C@@H](C)[C@@]23CC[C@@](C)(O)[C@@H]1C3
InChIInChI=1S/C17H28O3/c1-11-5-6-13-15(3,10-20-12(2)18)14-9-17(11,13)8-7-16(14,4)19/h11,13-14,19H,5-10H2,1-4H3/t11-,13-,14-,15?,16-,17+/m1/s1
InChIKeyZLMHNCPQIVGXFK-LGXLZINCSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389
[(1S,2R,5S,7R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 122610127
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 927604
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
(1R,8R)-8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol
CID 146158844
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
[(3R,4S,4aR,7S,8aR)-7-bromo-3-hydroxy-3,4,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
CID 66806803
[(1S,4S,5R,9S,10R,13R,14S)-5,14-dihydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71605363
[(1S,2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59038763
[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59923297
[(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate
CID 139473808
(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane
CID 90474697

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate?
The IUPAC name of [(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate (CID 166643255) is [(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate.
What is the SMILES notation for [(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate?
The canonical SMILES for [(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate is CC(=O)OCC1(C)[C@H]2CC[C@@H](C)[C@@]23CC[C@@](C)(O)[C@@H]1C3.
What is the InChIKey of [(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate?
The InChIKey is ZLMHNCPQIVGXFK-LGXLZINCSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-5-6-13-15(3,10-20-12(2)18)14-9-17(11,13)8-7-16(14,4)19/h11,13-14,19H,5-10H2,1-4H3/t11-,13-,14-,15?,16-,17+/m1/s1.
What are the key properties of [(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate?
[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate is sourced from PubChem (CID 166643255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).