(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane

C17H29FO2 — CID 58304485

IUPAC(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
SMILESC=CC[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)/C(F)=C\[C@@H](C)C(C)C
InChIInChI=1S/C17H29FO2/c1-8-9-15-16(20-17(6,7)19-15)13(5)14(18)10-12(4)11(2)3/h8,10-13,15-16H,1,9H2,2-7H3/b14-10+/t12-,13-,15+,16-/m1/s1
InChIKeyTYFZJQBWMNEDIQ-ZOQDGYBGSA-N
MW284.42 g/mol
LogP4.86
Rot. Bonds6

About (4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane

(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane (PubChem CID 58304485) has the molecular formula C17H29FO2 and a molecular weight of 284.42 g/mol. Its IUPAC name is (4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
PubChem CID58304485
Molecular FormulaC17H29FO2
Molecular Weight284.42 g/mol
Exact Mass284.22
IUPAC Name(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
SMILESC=CC[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)/C(F)=C\[C@@H](C)C(C)C
InChIInChI=1S/C17H29FO2/c1-8-9-15-16(20-17(6,7)19-15)13(5)14(18)10-12(4)11(2)3/h8,10-13,15-16H,1,9H2,2-7H3/b14-10+/t12-,13-,15+,16-/m1/s1
InChIKeyTYFZJQBWMNEDIQ-ZOQDGYBGSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.86
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 (4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane (CID 58304485) is (4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane is C=CC[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)/C(F)=C\[C@@H](C)C(C)C.
What is the InChIKey of (4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane?
The InChIKey is TYFZJQBWMNEDIQ-ZOQDGYBGSA-N. The full InChI is InChI=1S/C17H29FO2/c1-8-9-15-16(20-17(6,7)19-15)13(5)14(18)10-12(4)11(2)3/h8,10-13,15-16H,1,9H2,2-7H3/b14-10+/t12-,13-,15+,16-/m1/s1.
What are the key properties of (4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane?
(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane has a molecular weight of 284.42 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane is sourced from PubChem (CID 58304485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).