(2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene

C18H32FNO — CID 176829521

IUPAC(2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene
SMILESCC(C)C1=C(C(C)C)[C@@]2(CCN(C(C)C)C[C@@H]2F)O[C@H]1C
InChIInChI=1S/C18H32FNO/c1-11(2)16-14(7)21-18(17(16)12(3)4)8-9-20(13(5)6)10-15(18)19/h11-15H,8-10H2,1-7H3/t14-,15-,18-/m0/s1
InChIKeyDHNYXDXOESWIDO-MPGHIAIKSA-N
MW297.46 g/mol
LogP4.20
Rot. Bonds3

About (2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene

(2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene (PubChem CID 176829521) has the molecular formula C18H32FNO and a molecular weight of 297.46 g/mol. Its IUPAC name is (2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name(2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene
PubChem CID176829521
Molecular FormulaC18H32FNO
Molecular Weight297.46 g/mol
Exact Mass297.25
IUPAC Name(2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene
SMILESCC(C)C1=C(C(C)C)[C@@]2(CCN(C(C)C)C[C@@H]2F)O[C@H]1C
InChIInChI=1S/C18H32FNO/c1-11(2)16-14(7)21-18(17(16)12(3)4)8-9-20(13(5)6)10-15(18)19/h11-15H,8-10H2,1-7H3/t14-,15-,18-/m0/s1
InChIKeyDHNYXDXOESWIDO-MPGHIAIKSA-N
XLogP4.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene?
The IUPAC name of (2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene (CID 176829521) is (2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for (2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene?
The canonical SMILES for (2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene is CC(C)C1=C(C(C)C)[C@@]2(CCN(C(C)C)C[C@@H]2F)O[C@H]1C.
What is the InChIKey of (2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene?
The InChIKey is DHNYXDXOESWIDO-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H32FNO/c1-11(2)16-14(7)21-18(17(16)12(3)4)8-9-20(13(5)6)10-15(18)19/h11-15H,8-10H2,1-7H3/t14-,15-,18-/m0/s1.
What are the key properties of (2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene?
(2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene has a molecular weight of 297.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-fluoro-2-methyl-3,4,8-tri(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 176829521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).