propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

C26H36ClFO6 — CID 68751825

IUPACpropan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
SMILESCC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccc(F)c(Cl)c3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C26H36ClFO6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(24(30)13-25(21)33-14-17)10-7-18(29)15-32-19-8-11-23(28)22(27)12-19/h7-8,10-12,16-18,20-21,24-25,29-30H,3-6,9,13-15H2,1-2H3/b10-7+/t17-,18+,20+,21+,24+,25-/m0/s1
InChIKeyUNCDGRQCUKCOOT-HTOUUUDWSA-N
MW499.02 g/mol
LogP4.69
Rot. Bonds10

About propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate (PubChem CID 68751825) has the molecular formula C26H36ClFO6 and a molecular weight of 499.02 g/mol. Its IUPAC name is propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
PubChem CID68751825
Molecular FormulaC26H36ClFO6
Molecular Weight499.02 g/mol
Exact Mass498.22
IUPAC Namepropan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
SMILESCC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccc(F)c(Cl)c3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C26H36ClFO6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(24(30)13-25(21)33-14-17)10-7-18(29)15-32-19-8-11-23(28)22(27)12-19/h7-8,10-12,16-18,20-21,24-25,29-30H,3-6,9,13-15H2,1-2H3/b10-7+/t17-,18+,20+,21+,24+,25-/m0/s1
InChIKeyUNCDGRQCUKCOOT-HTOUUUDWSA-N
XLogP4.69
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
The IUPAC name of propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate (CID 68751825) is propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate.
What is the SMILES notation for propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
The canonical SMILES for propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate is CC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccc(F)c(Cl)c3)[C@H](O)C[C@@H]2OC1.
What is the InChIKey of propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
The InChIKey is UNCDGRQCUKCOOT-HTOUUUDWSA-N. The full InChI is InChI=1S/C26H36ClFO6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(24(30)13-25(21)33-14-17)10-7-18(29)15-32-19-8-11-23(28)22(27)12-19/h7-8,10-12,16-18,20-21,24-25,29-30H,3-6,9,13-15H2,1-2H3/b10-7+/t17-,18+,20+,21+,24+,25-/m0/s1.
What are the key properties of propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate?
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate has a molecular weight of 499.02 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate is sourced from PubChem (CID 68751825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).