(2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan

C12H19BrO — CID 12791826

IUPAC(2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
SMILESCCCC/C(Br)=C1/C[C@H]2CCC[C@H]2O1
InChIInChI=1S/C12H19BrO/c1-2-3-6-10(13)12-8-9-5-4-7-11(9)14-12/h9,11H,2-8H2,1H3/b12-10+/t9-,11-/m1/s1
InChIKeyFDDQMVIBXKVUDI-WVXMQTAASA-N
MW259.19 g/mol
LogP4.37
Rot. Bonds3

About (2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan

(2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan (PubChem CID 12791826) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is (2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan.

Molecular Properties

Compound Name(2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
PubChem CID12791826
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name(2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
SMILESCCCC/C(Br)=C1/C[C@H]2CCC[C@H]2O1
InChIInChI=1S/C12H19BrO/c1-2-3-6-10(13)12-8-9-5-4-7-11(9)14-12/h9,11H,2-8H2,1H3/b12-10+/t9-,11-/m1/s1
InChIKeyFDDQMVIBXKVUDI-WVXMQTAASA-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

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Related Compounds

(2Z,3aR,6aR)-2-pentylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
CID 12791822
(2E,3aR,6aR)-2-(1-iodopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
CID 12791824
(4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 121003656

Frequently Asked Questions

What is the IUPAC name of (2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan?
The IUPAC name of (2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan (CID 12791826) is (2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan.
What is the SMILES notation for (2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan?
The canonical SMILES for (2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan is CCCC/C(Br)=C1/C[C@H]2CCC[C@H]2O1.
What is the InChIKey of (2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan?
The InChIKey is FDDQMVIBXKVUDI-WVXMQTAASA-N. The full InChI is InChI=1S/C12H19BrO/c1-2-3-6-10(13)12-8-9-5-4-7-11(9)14-12/h9,11H,2-8H2,1H3/b12-10+/t9-,11-/m1/s1.
What are the key properties of (2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan?
(2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan 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 (2E,3aR,6aR)-2-(1-bromopentylidene)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan is sourced from PubChem (CID 12791826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).