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

C17H28O2 — CID 927604

IUPAC[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C
InChIInChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,16-,17-/m1/s1
InChIKeyHQKQRXZEXPXXIG-MCKBVIGDSA-N
MW264.41 g/mol
LogP4.18
Rot. Bonds1

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

[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate (PubChem CID 927604) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
PubChem CID927604
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C
InChIInChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,16-,17-/m1/s1
InChIKeyHQKQRXZEXPXXIG-MCKBVIGDSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate with MolForge

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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
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
[(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
(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane
CID 90474697
[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 164903423
(1R,8R)-8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol
CID 146158844
[2-hydroxy-4-[(E)-3-oxo-3-[[(1S,2S,5S,7S,8S)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]prop-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 174240211
[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
CID 166643255
propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
CID 67218541
[(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 139246777

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate?
The IUPAC name of [(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate (CID 927604) is [(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate.
What is the SMILES notation for [(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate?
The canonical SMILES for [(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate is CC(=O)O[C@]1(C)CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C.
What is the InChIKey of [(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate?
The InChIKey is HQKQRXZEXPXXIG-MCKBVIGDSA-N. The full InChI is InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,16-,17-/m1/s1.
What are the key properties of [(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate?
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate is sourced from PubChem (CID 927604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).