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

C26H37ClO6 — CID 68749430

IUPAC2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
SMILESCCCC(CC[C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccc(Cl)cc3)[C@H](O)C[C@@H]2OC1)C(=O)O
InChIInChI=1S/C26H37ClO6/c1-2-3-18(26(30)31)6-4-17-5-12-23-22(24(29)14-25(23)33-15-17)13-9-20(28)16-32-21-10-7-19(27)8-11-21/h7-11,13,17-18,20,22-25,28-29H,2-6,12,14-16H2,1H3,(H,30,31)/b13-9+/t17-,18?,20-,22-,23-,24-,25+/m1/s1
InChIKeyDYPFVBMQJKLAHG-ACRGLXSXSA-N
MW481.03 g/mol
LogP4.71
Rot. Bonds11

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

2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid (PubChem CID 68749430) has the molecular formula C26H37ClO6 and a molecular weight of 481.03 g/mol. Its IUPAC name is 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
PubChem CID68749430
Molecular FormulaC26H37ClO6
Molecular Weight481.03 g/mol
Exact Mass480.23
IUPAC Name2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
SMILESCCCC(CC[C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccc(Cl)cc3)[C@H](O)C[C@@H]2OC1)C(=O)O
InChIInChI=1S/C26H37ClO6/c1-2-3-18(26(30)31)6-4-17-5-12-23-22(24(29)14-25(23)33-15-17)13-9-20(28)16-32-21-10-7-19(27)8-11-21/h7-11,13,17-18,20,22-25,28-29H,2-6,12,14-16H2,1H3,(H,30,31)/b13-9+/t17-,18?,20-,22-,23-,24-,25+/m1/s1
InChIKeyDYPFVBMQJKLAHG-ACRGLXSXSA-N
XLogP4.71
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.03
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-(4-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68748877
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
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
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(3R)-4-cyclohexyloxy-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 68747723
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
CID 68748280
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-[(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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
The IUPAC name of 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-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 68749430) is 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
The canonical SMILES for 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid is CCCC(CC[C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccc(Cl)cc3)[C@H](O)C[C@@H]2OC1)C(=O)O.
What is the InChIKey of 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
The InChIKey is DYPFVBMQJKLAHG-ACRGLXSXSA-N. The full InChI is InChI=1S/C26H37ClO6/c1-2-3-18(26(30)31)6-4-17-5-12-23-22(24(29)14-25(23)33-15-17)13-9-20(28)16-32-21-10-7-19(27)8-11-21/h7-11,13,17-18,20,22-25,28-29H,2-6,12,14-16H2,1H3,(H,30,31)/b13-9+/t17-,18?,20-,22-,23-,24-,25+/m1/s1.
What are the key properties of 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid has a molecular weight of 481.03 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid is sourced from PubChem (CID 68749430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).