[(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

C31H35BrO5 — CID 173268944

IUPAC[(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESO=C1C[C@@H]2[C@H](C=C(Br)C(O)CCC3CCCCC3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1
InChIInChI=1S/C31H35BrO5/c32-26(27(33)16-11-20-7-3-1-4-8-20)17-24-25-18-30(34)36-28(25)19-29(24)37-31(35)23-14-12-22(13-15-23)21-9-5-2-6-10-21/h2,5-6,9-10,12-15,17,20,24-25,27-29,33H,1,3-4,7-8,11,16,18-19H2/t24-,25+,27?,28-,29+/m0/s1
InChIKeyWDRRZNGKGQMEJJ-DXZZSZIISA-N
MW567.52 g/mol
LogP6.83
Rot. Bonds8

About [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

[(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 173268944) has the molecular formula C31H35BrO5 and a molecular weight of 567.52 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
PubChem CID173268944
Molecular FormulaC31H35BrO5
Molecular Weight567.52 g/mol
Exact Mass566.17
IUPAC Name[(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESO=C1C[C@@H]2[C@H](C=C(Br)C(O)CCC3CCCCC3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1
InChIInChI=1S/C31H35BrO5/c32-26(27(33)16-11-20-7-3-1-4-8-20)17-24-25-18-30(34)36-28(25)19-29(24)37-31(35)23-14-12-22(13-15-23)21-9-5-2-6-10-21/h2,5-6,9-10,12-15,17,20,24-25,27-29,33H,1,3-4,7-8,11,16,18-19H2/t24-,25+,27?,28-,29+/m0/s1
InChIKeyWDRRZNGKGQMEJJ-DXZZSZIISA-N
XLogP6.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate 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 [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 173268944) is [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is O=C1C[C@@H]2[C@H](C=C(Br)C(O)CCC3CCCCC3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The InChIKey is WDRRZNGKGQMEJJ-DXZZSZIISA-N. The full InChI is InChI=1S/C31H35BrO5/c32-26(27(33)16-11-20-7-3-1-4-8-20)17-24-25-18-30(34)36-28(25)19-29(24)37-31(35)23-14-12-22(13-15-23)21-9-5-2-6-10-21/h2,5-6,9-10,12-15,17,20,24-25,27-29,33H,1,3-4,7-8,11,16,18-19H2/t24-,25+,27?,28-,29+/m0/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
[(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 567.52 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-(2-bromo-5-cyclohexyl-3-hydroxypent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 173268944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).