tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate

C16H28O3 — CID 139187139

IUPACtert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate
SMILESC[C@@H]1CC[C@@H]2[C@H](O)[C@@]1(C(=O)OC(C)(C)C)CC2(C)C
InChIInChI=1S/C16H28O3/c1-10-7-8-11-12(17)16(10,9-15(11,5)6)13(18)19-14(2,3)4/h10-12,17H,7-9H2,1-6H3/t10-,11-,12+,16-/m1/s1
InChIKeyDZWKFWFRQRGDQF-LSSIXWDNSA-N
MW268.40 g/mol
LogP3.15
Rot. Bonds1

About tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate

tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate (PubChem CID 139187139) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate
PubChem CID139187139
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nametert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate
SMILESC[C@@H]1CC[C@@H]2[C@H](O)[C@@]1(C(=O)OC(C)(C)C)CC2(C)C
InChIInChI=1S/C16H28O3/c1-10-7-8-11-12(17)16(10,9-15(11,5)6)13(18)19-14(2,3)4/h10-12,17H,7-9H2,1-6H3/t10-,11-,12+,16-/m1/s1
InChIKeyDZWKFWFRQRGDQF-LSSIXWDNSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate (CID 139187139) is tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate is C[C@@H]1CC[C@@H]2[C@H](O)[C@@]1(C(=O)OC(C)(C)C)CC2(C)C.
What is the InChIKey of tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is DZWKFWFRQRGDQF-LSSIXWDNSA-N. The full InChI is InChI=1S/C16H28O3/c1-10-7-8-11-12(17)16(10,9-15(11,5)6)13(18)19-14(2,3)4/h10-12,17H,7-9H2,1-6H3/t10-,11-,12+,16-/m1/s1.
What are the key properties of tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate?
tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 139187139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).