(3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C27H35BrO7 — CID 70460003

IUPAC(3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2C(C[C@@H](OC3CCCCO3)[C@H]2/C(=C\CCOc2ccc(Br)cc2)OC2CCCCO2)O1
InChIInChI=1S/C27H35BrO7/c28-18-9-11-19(12-10-18)30-15-5-6-21(34-25-7-1-3-13-31-25)27-20-16-24(29)33-22(20)17-23(27)35-26-8-2-4-14-32-26/h6,9-12,20,22-23,25-27H,1-5,7-8,13-17H2/b21-6+/t20-,22?,23-,25?,26?,27-/m1/s1
InChIKeyZJTOAYFTEJGFBW-QGEXINKUSA-N
MW551.47 g/mol
LogP5.51
Rot. Bonds9

About (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70460003) has the molecular formula C27H35BrO7 and a molecular weight of 551.47 g/mol. Its IUPAC name is (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70460003
Molecular FormulaC27H35BrO7
Molecular Weight551.47 g/mol
Exact Mass550.16
IUPAC Name(3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2C(C[C@@H](OC3CCCCO3)[C@H]2/C(=C\CCOc2ccc(Br)cc2)OC2CCCCO2)O1
InChIInChI=1S/C27H35BrO7/c28-18-9-11-19(12-10-18)30-15-5-6-21(34-25-7-1-3-13-31-25)27-20-16-24(29)33-22(20)17-23(27)35-26-8-2-4-14-32-26/h6,9-12,20,22-23,25-27H,1-5,7-8,13-17H2/b21-6+/t20-,22?,23-,25?,26?,27-/m1/s1
InChIKeyZJTOAYFTEJGFBW-QGEXINKUSA-N
XLogP5.51
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70460003) is (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2C(C[C@@H](OC3CCCCO3)[C@H]2/C(=C\CCOc2ccc(Br)cc2)OC2CCCCO2)O1.
What is the InChIKey of (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ZJTOAYFTEJGFBW-QGEXINKUSA-N. The full InChI is InChI=1S/C27H35BrO7/c28-18-9-11-19(12-10-18)30-15-5-6-21(34-25-7-1-3-13-31-25)27-20-16-24(29)33-22(20)17-23(27)35-26-8-2-4-14-32-26/h6,9-12,20,22-23,25-27H,1-5,7-8,13-17H2/b21-6+/t20-,22?,23-,25?,26?,27-/m1/s1.
What are the key properties of (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 551.47 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70460003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).