tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate

C12H20O4 — CID 102478610

IUPACtert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate
SMILESC[C@H]1C[C@H](OC(=O)OC(C)(C)C)C=C[C@@H]1O
InChIInChI=1S/C12H20O4/c1-8-7-9(5-6-10(8)13)15-11(14)16-12(2,3)4/h5-6,8-10,13H,7H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyBGPDEJPJAFUNJW-AEJSXWLSSA-N
MW228.29 g/mol
LogP2.26
Rot. Bonds1

About tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate

tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate (PubChem CID 102478610) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate
PubChem CID102478610
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate
SMILESC[C@H]1C[C@H](OC(=O)OC(C)(C)C)C=C[C@@H]1O
InChIInChI=1S/C12H20O4/c1-8-7-9(5-6-10(8)13)15-11(14)16-12(2,3)4/h5-6,8-10,13H,7H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyBGPDEJPJAFUNJW-AEJSXWLSSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate?
The IUPAC name of tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate (CID 102478610) is tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate?
The canonical SMILES for tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate is C[C@H]1C[C@H](OC(=O)OC(C)(C)C)C=C[C@@H]1O.
What is the InChIKey of tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate?
The InChIKey is BGPDEJPJAFUNJW-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H20O4/c1-8-7-9(5-6-10(8)13)15-11(14)16-12(2,3)4/h5-6,8-10,13H,7H2,1-4H3/t8-,9+,10-/m0/s1.
What are the key properties of tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate?
tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate has a molecular weight of 228.29 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1S,4R,5S)-4-hydroxy-5-methylcyclohex-2-en-1-yl] carbonate is sourced from PubChem (CID 102478610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).