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

C17H31FO2 — CID 58304821

IUPAC(4R,5S)-4-[(E,2S,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]1[C@H](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-ZOQDGYBGSA-N
MW286.43 g/mol
LogP5.09
Rot. Bonds6

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

(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane (PubChem CID 58304821) has the molecular formula C17H31FO2 and a molecular weight of 286.43 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-propyl-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-propyl-1,3-dioxolane
PubChem CID58304821
Molecular FormulaC17H31FO2
Molecular Weight286.43 g/mol
Exact Mass286.23
IUPAC Name(4R,5S)-4-[(E,2S,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]1[C@H](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-ZOQDGYBGSA-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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Related Compounds

(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
(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 71100351
(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane
CID 89274254
(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane
CID 89721730
2-[(Z)-4,8-dimethylnon-3-enyl]-2-methyl-1,3-dioxolane
CID 90239151
2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-1,3-dioxolane
CID 90239154
(5R)-5-[(3E,7Z,11E,15E)-8-fluoro-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-2,2,4,4-tetramethyl-1,3-dioxolane
CID 101937820
2-[(Z)-4,8-dimethyl-7-methylidenenon-3-enyl]-2-methyl-1,3-dioxolane
CID 101288002
(4R,5S)-4-[(Z,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 58160456
(4R,5S)-4-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 58304413
(4S,5R)-4-butyl-2,2-dimethyl-5-[(Z,4S)-4-methyl-5-tritiohex-2-enyl]-1,3-dioxolane
CID 58304949
(3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 59949980

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-propyl-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-propyl-1,3-dioxolane (CID 58304821) is (4R,5S)-4-[(E,2S,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,2S,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,2S,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]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-propyl-1,3-dioxolane?
The InChIKey is JOFIDKIFKHSHTI-ZOQDGYBGSA-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,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane?
(4R,5S)-4-[(E,2S,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,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane is sourced from PubChem (CID 58304821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).