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

C17H31FO2 — CID 71100351

IUPAC(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C(F)=C\[C@@H](C)C(C)C
InChIInChI=1S/C17H31FO2/c1-8-9-15-16(20-17(6,7)19-15)13(5)14(18)10-12(4)11(2)3/h10-13,15-16H,8-9H2,1-7H3/b14-10+/t12-,13?,15+,16-/m1/s1
InChIKeyJOFIDKIFKHSHTI-QDBNWZRFSA-N
MW286.43 g/mol
LogP5.09
Rot. Bonds6

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

(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane (PubChem CID 71100351) has the molecular formula C17H31FO2 and a molecular weight of 286.43 g/mol. Its IUPAC name is (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane
PubChem CID71100351
Molecular FormulaC17H31FO2
Molecular Weight286.43 g/mol
Exact Mass286.23
IUPAC Name(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane
SMILESCCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C(F)=C\[C@@H](C)C(C)C
InChIInChI=1S/C17H31FO2/c1-8-9-15-16(20-17(6,7)19-15)13(5)14(18)10-12(4)11(2)3/h10-13,15-16H,8-9H2,1-7H3/b14-10+/t12-,13?,15+,16-/m1/s1
InChIKeyJOFIDKIFKHSHTI-QDBNWZRFSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane (CID 71100351) is (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane is CCC[C@@H]1OC(C)(C)O[C@@H]1C(C)/C(F)=C\[C@@H](C)C(C)C.
What is the InChIKey of (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane?
The InChIKey is JOFIDKIFKHSHTI-QDBNWZRFSA-N. The full InChI is InChI=1S/C17H31FO2/c1-8-9-15-16(20-17(6,7)19-15)13(5)14(18)10-12(4)11(2)3/h10-13,15-16H,8-9H2,1-7H3/b14-10+/t12-,13?,15+,16-/m1/s1.
What are the key properties of (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane?
(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane has a molecular weight of 286.43 g/mol, XLogP of 5.09, 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,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane is sourced from PubChem (CID 71100351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).