(4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran

C12H19FO — CID 23234127

IUPAC(4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESCCCCC1=C(F)C[C@H]2CCC[C@@H]2O1
InChIInChI=1S/C12H19FO/c1-2-3-6-12-10(13)8-9-5-4-7-11(9)14-12/h9,11H,2-8H2,1H3/t9-,11+/m1/s1
InChIKeyKXAVAZUEKGDVRI-KOLCDFICSA-N
MW198.28 g/mol
LogP3.95
Rot. Bonds3

About (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran

(4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (PubChem CID 23234127) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.

Molecular Properties

Compound Name(4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
PubChem CID23234127
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name(4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESCCCCC1=C(F)C[C@H]2CCC[C@@H]2O1
InChIInChI=1S/C12H19FO/c1-2-3-6-12-10(13)8-9-5-4-7-11(9)14-12/h9,11H,2-8H2,1H3/t9-,11+/m1/s1
InChIKeyKXAVAZUEKGDVRI-KOLCDFICSA-N
XLogP3.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran with MolForge

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Related Compounds

(4aR)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 178327309
(4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 134981525
(4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 121003656
(4aR,7aS)-2-butyl-3-chloro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 121003686
(4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 134895331
2-Butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 13597798
2-Butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 12791829
2-Butoxybicyclo[2.2.1]hept-1-ene
CID 22335958
2-Propan-2-yloxybicyclo[3.2.1]oct-1-ene
CID 143369907
2-Propoxybicyclo[2.2.1]hept-1-ene
CID 68891660

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The IUPAC name of (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (CID 23234127) is (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.
What is the SMILES notation for (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The canonical SMILES for (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is CCCCC1=C(F)C[C@H]2CCC[C@@H]2O1.
What is the InChIKey of (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The InChIKey is KXAVAZUEKGDVRI-KOLCDFICSA-N. The full InChI is InChI=1S/C12H19FO/c1-2-3-6-12-10(13)8-9-5-4-7-11(9)14-12/h9,11H,2-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
(4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran has a molecular weight of 198.28 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is sourced from PubChem (CID 23234127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).