(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol

C13H18F4O3 — CID 165415791

IUPAC(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C[C@](F)([C@H](O)[C@H]1COC2(CCCCC2)O1)C(F)(F)F
InChIInChI=1S/C13H18F4O3/c1-2-12(14,13(15,16)17)10(18)9-8-19-11(20-9)6-4-3-5-7-11/h2,9-10,18H,1,3-8H2/t9-,10-,12+/m1/s1
InChIKeyKTORSLLRKWEHIM-FOGDFJRCSA-N
MW298.28 g/mol
LogP2.88
Rot. Bonds3

About (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol

(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol (PubChem CID 165415791) has the molecular formula C13H18F4O3 and a molecular weight of 298.28 g/mol. Its IUPAC name is (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol
PubChem CID165415791
Molecular FormulaC13H18F4O3
Molecular Weight298.28 g/mol
Exact Mass298.12
IUPAC Name(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C[C@](F)([C@H](O)[C@H]1COC2(CCCCC2)O1)C(F)(F)F
InChIInChI=1S/C13H18F4O3/c1-2-12(14,13(15,16)17)10(18)9-8-19-11(20-9)6-4-3-5-7-11/h2,9-10,18H,1,3-8H2/t9-,10-,12+/m1/s1
InChIKeyKTORSLLRKWEHIM-FOGDFJRCSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-fluoro-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)-2-(trifluoromethyl)but-3-en-1-ol
CID 165415776
(2R)-2-fluoro-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)-2-(trifluoromethyl)but-3-en-1-ol
CID 165415810
(1R,2R)-2-methyl-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)but-3-en-1-ol
CID 10513443
(S)-2,2-dimethyl-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)but-3-en-1-ol
CID 165415772
(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol
CID 11708528
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3,3-tetrafluoropent-4-en-1-ol
CID 72164125
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3,3-tetrafluoropent-4-en-1-ol
CID 72164126
(1S)-1-[(3R)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-en-1-ol
CID 10944544
(1S,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol
CID 10585344
(1S,2R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol
CID 10656865
(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methylbut-3-en-1-ol
CID 11637180
(1R,2S)-2-methyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13428092

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol?
The IUPAC name of (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol (CID 165415791) is (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol.
What is the SMILES notation for (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol?
The canonical SMILES for (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol is C=C[C@](F)([C@H](O)[C@H]1COC2(CCCCC2)O1)C(F)(F)F.
What is the InChIKey of (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol?
The InChIKey is KTORSLLRKWEHIM-FOGDFJRCSA-N. The full InChI is InChI=1S/C13H18F4O3/c1-2-12(14,13(15,16)17)10(18)9-8-19-11(20-9)6-4-3-5-7-11/h2,9-10,18H,1,3-8H2/t9-,10-,12+/m1/s1.
What are the key properties of (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol?
(1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol has a molecular weight of 298.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-(trifluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 165415791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).