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

C25H35FO7 — CID 68746863

IUPAC2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid
SMILESCC(C)C(OC[C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cccc(F)c3)[C@H](O)C[C@@H]2OC1)C(=O)O
InChIInChI=1S/C25H35FO7/c1-15(2)24(25(29)30)33-13-16-6-8-21-20(22(28)11-23(21)32-12-16)9-7-18(27)14-31-19-5-3-4-17(26)10-19/h3-5,7,9-10,15-16,18,20-24,27-28H,6,8,11-14H2,1-2H3,(H,29,30)/b9-7+/t16-,18-,20-,21-,22-,23+,24?/m1/s1
InChIKeyXFYAGBZJTAFJKD-QRHCEZTMSA-N
MW466.55 g/mol
LogP3.04
Rot. Bonds10

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

2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid (PubChem CID 68746863) has the molecular formula C25H35FO7 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid
PubChem CID68746863
Molecular FormulaC25H35FO7
Molecular Weight466.55 g/mol
Exact Mass466.24
IUPAC Name2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid
SMILESCC(C)C(OC[C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cccc(F)c3)[C@H](O)C[C@@H]2OC1)C(=O)O
InChIInChI=1S/C25H35FO7/c1-15(2)24(25(29)30)33-13-16-6-8-21-20(22(28)11-23(21)32-12-16)9-7-18(27)14-31-19-5-3-4-17(26)10-19/h3-5,7,9-10,15-16,18,20-24,27-28H,6,8,11-14H2,1-2H3,(H,29,30)/b9-7+/t16-,18-,20-,21-,22-,23+,24?/m1/s1
InChIKeyXFYAGBZJTAFJKD-QRHCEZTMSA-N
XLogP3.04
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[(3R,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]methoxy]-3-methylbutanoic acid
CID 68750088
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
CID 68748631
4-[(3R,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]but-2-enoic acid
CID 68751661
(E)-4-[(3R,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]but-2-enoic acid
CID 68751660
3-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid
CID 134157766
4-[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68750783
2-[[(3R,5aR,6R,7R,8aS)-6-[(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]methoxy]acetic acid
CID 68753304
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-(3-hydroxy-4-phenoxybut-1-enyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749802
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68751708
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3,4-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68753721
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(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 68749754
6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid
CID 68749852

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid (CID 68746863) is 2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid is CC(C)C(OC[C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cccc(F)c3)[C@H](O)C[C@@H]2OC1)C(=O)O.
What is the InChIKey of 2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid?
The InChIKey is XFYAGBZJTAFJKD-QRHCEZTMSA-N. The full InChI is InChI=1S/C25H35FO7/c1-15(2)24(25(29)30)33-13-16-6-8-21-20(22(28)11-23(21)32-12-16)9-7-18(27)14-31-19-5-3-4-17(26)10-19/h3-5,7,9-10,15-16,18,20-24,27-28H,6,8,11-14H2,1-2H3,(H,29,30)/b9-7+/t16-,18-,20-,21-,22-,23+,24?/m1/s1.
What are the key properties of 2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid?
2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid has a molecular weight of 466.55 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]-3-methylbutanoic acid is sourced from PubChem (CID 68746863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).