3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid

C22H28O6 — CID 68747456

IUPAC3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid
SMILESO=C(O)CCC1=CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C22H28O6/c23-16(14-27-17-4-2-1-3-5-17)8-10-18-19-9-6-15(7-11-22(25)26)13-28-21(19)12-20(18)24/h1-6,8,10,16,18-21,23-24H,7,9,11-14H2,(H,25,26)/b10-8+/t16-,18-,19-,20-,21+/m1/s1
InChIKeyHTUHVPVHRIFBLU-DCFAJTMGSA-N
MW388.46 g/mol
LogP2.56
Rot. Bonds8

About 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid

3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid (PubChem CID 68747456) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid
PubChem CID68747456
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid
SMILESO=C(O)CCC1=CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C22H28O6/c23-16(14-27-17-4-2-1-3-5-17)8-10-18-19-9-6-15(7-11-22(25)26)13-28-21(19)12-20(18)24/h1-6,8,10,16,18-21,23-24H,7,9,11-14H2,(H,25,26)/b10-8+/t16-,18-,19-,20-,21+/m1/s1
InChIKeyHTUHVPVHRIFBLU-DCFAJTMGSA-N
XLogP2.56
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid?
The IUPAC name of 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid (CID 68747456) is 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid is O=C(O)CCC1=CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1.
What is the InChIKey of 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid?
The InChIKey is HTUHVPVHRIFBLU-DCFAJTMGSA-N. The full InChI is InChI=1S/C22H28O6/c23-16(14-27-17-4-2-1-3-5-17)8-10-18-19-9-6-15(7-11-22(25)26)13-28-21(19)12-20(18)24/h1-6,8,10,16,18-21,23-24H,7,9,11-14H2,(H,25,26)/b10-8+/t16-,18-,19-,20-,21+/m1/s1.
What are the key properties of 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid?
3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid has a molecular weight of 388.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid is sourced from PubChem (CID 68747456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).