tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate

C19H33NO5 — CID 15233227

IUPACtert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)C1=CC12OCC(C)(C)CO2
InChIInChI=1S/C19H33NO5/c1-12(2)8-14(20-16(22)25-17(3,4)5)15(21)13-9-19(13)23-10-18(6,7)11-24-19/h9,12,14-15,21H,8,10-11H2,1-7H3,(H,20,22)/t14-,15?/m0/s1
InChIKeyOCDISDSNUXJVFN-MLCCFXAWSA-N
MW355.48 g/mol
LogP3.00
Rot. Bonds5

About tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate (PubChem CID 15233227) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate
PubChem CID15233227
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Nametert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)C1=CC12OCC(C)(C)CO2
InChIInChI=1S/C19H33NO5/c1-12(2)8-14(20-16(22)25-17(3,4)5)15(21)13-9-19(13)23-10-18(6,7)11-24-19/h9,12,14-15,21H,8,10-11H2,1-7H3,(H,20,22)/t14-,15?/m0/s1
InChIKeyOCDISDSNUXJVFN-MLCCFXAWSA-N
XLogP3.00
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate (CID 15233227) is tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)C1=CC12OCC(C)(C)CO2.
What is the InChIKey of tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The InChIKey is OCDISDSNUXJVFN-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H33NO5/c1-12(2)8-14(20-16(22)25-17(3,4)5)15(21)13-9-19(13)23-10-18(6,7)11-24-19/h9,12,14-15,21H,8,10-11H2,1-7H3,(H,20,22)/t14-,15?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate has a molecular weight of 355.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 15233227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).