tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane

C28H47NO7 — CID 158564992

About tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane

tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane (PubChem CID 158564992) has the molecular formula C28H47NO7 and a molecular weight of 509.68 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-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane
• PubChem CID: 158564992
• Molecular Formula: C28H47NO7
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.34
• IUPAC Name: tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane
• SMILES: CC1(C)CCCO1.CCCC[C@H](NC(=O)OC(C)(C)C)C(O)C1=CC12OCC(C)(C)CO2.O=c1cc1
• InChI: InChI=1S/C19H33NO5.C6H12O.C3H2O/c1-7-8-9-14(20-16(22)25-17(2,3)4)15(21)13-10-19(13)23-11-18(5,6)12-24-19;1-6(2)4-3-5-7-6;4-3-1-2-3/h10,14-15,21H,7-9,11-12H2,1-6H3,(H,20,22);3-5H2,1-2H3;1-2H/t14-,15?;;/m0../s1
• InChIKey: HRIZYHXLGYYIDJ-GJTRSMJBSA-N
• XLogP: 4.64
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane?

The IUPAC name of tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane (CID 158564992) is tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane.

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-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane?

The canonical SMILES for tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane is CC1(C)CCCO1.CCCC[C@H](NC(=O)OC(C)(C)C)C(O)C1=CC12OCC(C)(C)CO2.O=c1cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane?

The InChIKey is HRIZYHXLGYYIDJ-GJTRSMJBSA-N. The full InChI is InChI=1S/C19H33NO5.C6H12O.C3H2O/c1-7-8-9-14(20-16(22)25-17(2,3)4)15(21)13-10-19(13)23-11-18(5,6)12-24-19;1-6(2)4-3-5-7-6;4-3-1-2-3/h10,14-15,21H,7-9,11-12H2,1-6H3,(H,20,22);3-5H2,1-2H3;1-2H/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-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane?

tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane has a molecular weight of 509.68 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxyhexan-2-yl]carbamate;cycloprop-2-en-1-one;2,2-dimethyloxolane is sourced from PubChem (CID 158564992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).