4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid

C23H30F2O6 — CID 68749439

IUPAC4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
SMILESO=C(O)CCC[C@H]1CC[C@@H]2[C@@H](C=C[C@H](O)COc3cc(F)ccc3F)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C23H30F2O6/c24-15-5-9-19(25)22(10-15)31-13-16(26)6-8-17-18-7-4-14(2-1-3-23(28)29)12-30-21(18)11-20(17)27/h5-6,8-10,14,16-18,20-21,26-27H,1-4,7,11-13H2,(H,28,29)/t14-,16-,17+,18+,20+,21-/m0/s1
InChIKeyPRIYCPZIGUYJAL-JZUJSFITSA-N
MW440.48 g/mol
LogP3.31
Rot. Bonds9

About 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid

4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid (PubChem CID 68749439) has the molecular formula C23H30F2O6 and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
PubChem CID68749439
Molecular FormulaC23H30F2O6
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
SMILESO=C(O)CCC[C@H]1CC[C@@H]2[C@@H](C=C[C@H](O)COc3cc(F)ccc3F)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C23H30F2O6/c24-15-5-9-19(25)22(10-15)31-13-16(26)6-8-17-18-7-4-14(2-1-3-23(28)29)12-30-21(18)11-20(17)27/h5-6,8-10,14,16-18,20-21,26-27H,1-4,7,11-13H2,(H,28,29)/t14-,16-,17+,18+,20+,21-/m0/s1
InChIKeyPRIYCPZIGUYJAL-JZUJSFITSA-N
XLogP3.31
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The IUPAC name of 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid (CID 68749439) is 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The canonical SMILES for 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid is O=C(O)CCC[C@H]1CC[C@@H]2[C@@H](C=C[C@H](O)COc3cc(F)ccc3F)[C@H](O)C[C@@H]2OC1.
What is the InChIKey of 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The InChIKey is PRIYCPZIGUYJAL-JZUJSFITSA-N. The full InChI is InChI=1S/C23H30F2O6/c24-15-5-9-19(25)22(10-15)31-13-16(26)6-8-17-18-7-4-14(2-1-3-23(28)29)12-30-21(18)11-20(17)27/h5-6,8-10,14,16-18,20-21,26-27H,1-4,7,11-13H2,(H,28,29)/t14-,16-,17+,18+,20+,21-/m0/s1.
What are the key properties of 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid has a molecular weight of 440.48 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid is sourced from PubChem (CID 68749439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).