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

C12H19BrO — CID 121003656

IUPAC(4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESCCCCC1=C(Br)C[C@H]2CCC[C@@H]2O1
InChIInChI=1S/C12H19BrO/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
InChIKeySASWHMSYYUBOMK-KOLCDFICSA-N
MW259.19 g/mol
LogP4.37
Rot. Bonds3

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

(4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (PubChem CID 121003656) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is (4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.

Molecular Properties

Compound Name(4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
PubChem CID121003656
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name(4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESCCCCC1=C(Br)C[C@H]2CCC[C@@H]2O1
InChIInChI=1S/C12H19BrO/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
InChIKeySASWHMSYYUBOMK-KOLCDFICSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 23234127
(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
(2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
CID 12791826
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The IUPAC name of (4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (CID 121003656) is (4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.
What is the SMILES notation for (4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The canonical SMILES for (4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is CCCCC1=C(Br)C[C@H]2CCC[C@@H]2O1.
What is the InChIKey of (4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The InChIKey is SASWHMSYYUBOMK-KOLCDFICSA-N. The full InChI is InChI=1S/C12H19BrO/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)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
(4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran has a molecular weight of 259.19 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is sourced from PubChem (CID 121003656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).