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

C17H28O3 — CID 102490253

IUPAC[(1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]2C[C@@]3(CC[C@@]2(C)O)[C@H](C)CC[C@@H]13
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-MEUUWQKFSA-N
MW280.41 g/mol
LogP3.15
Rot. Bonds2

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

[(1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate (PubChem CID 102490253) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
PubChem CID102490253
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]2C[C@@]3(CC[C@@]2(C)O)[C@H](C)CC[C@@H]13
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-MEUUWQKFSA-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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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate?
The IUPAC name of [(1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate (CID 102490253) is [(1S,2R,5R,6R,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,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate?
The canonical SMILES for [(1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H]2C[C@@]3(CC[C@@]2(C)O)[C@H](C)CC[C@@H]13.
What is the InChIKey of [(1S,2R,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate?
The InChIKey is ZLMHNCPQIVGXFK-MEUUWQKFSA-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,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate?
[(1S,2R,5R,6R,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,5R,6R,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate is sourced from PubChem (CID 102490253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).