ethyl 4-[(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]benzoate

C28H34O6 — CID 68753590

IUPACethyl 4-[(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]benzoate
SMILESCCOC(=O)c1ccc([C@@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3OC2)cc1
InChIInChI=1S/C28H34O6/c1-2-32-28(31)20-10-8-19(9-11-20)21-12-14-25-24(26(30)16-27(25)34-17-21)15-13-22(29)18-33-23-6-4-3-5-7-23/h3-11,13,15,21-22,24-27,29-30H,2,12,14,16-18H2,1H3/b15-13+/t21-,22-,24-,25-,26-,27+/m1/s1
InChIKeyQPTHFIRJORTOMK-JOMDUCRMSA-N
MW466.57 g/mol
LogP4.12
Rot. Bonds8

About ethyl 4-[(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]benzoate

ethyl 4-[(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]benzoate (PubChem CID 68753590) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is ethyl 4-[(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]benzoate.

Molecular Properties

Compound Nameethyl 4-[(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]benzoate
PubChem CID68753590
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Nameethyl 4-[(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]benzoate
SMILESCCOC(=O)c1ccc([C@@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3OC2)cc1
InChIInChI=1S/C28H34O6/c1-2-32-28(31)20-10-8-19(9-11-20)21-12-14-25-24(26(30)16-27(25)34-17-21)15-13-22(29)18-33-23-6-4-3-5-7-23/h3-11,13,15,21-22,24-27,29-30H,2,12,14,16-18H2,1H3/b15-13+/t21-,22-,24-,25-,26-,27+/m1/s1
InChIKeyQPTHFIRJORTOMK-JOMDUCRMSA-N
XLogP4.12
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(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]benzoate with MolForge

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Related Compounds

ethyl 2-[(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]-1,3-thiazole-4-carboxylate
CID 68748782
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-[(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-[(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-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749130
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
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
(4S,5S)-5-hydroxy-4-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 177418711
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
6-[(5aR,6R,7R,8aS)-7-hydroxy-6-(3-hydroxy-4-phenoxybut-1-enyl)-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid
CID 68747166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(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]benzoate?
The IUPAC name of ethyl 4-[(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]benzoate (CID 68753590) is ethyl 4-[(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]benzoate.
What is the SMILES notation for ethyl 4-[(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]benzoate?
The canonical SMILES for ethyl 4-[(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]benzoate is CCOC(=O)c1ccc([C@@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3OC2)cc1.
What is the InChIKey of ethyl 4-[(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]benzoate?
The InChIKey is QPTHFIRJORTOMK-JOMDUCRMSA-N. The full InChI is InChI=1S/C28H34O6/c1-2-32-28(31)20-10-8-19(9-11-20)21-12-14-25-24(26(30)16-27(25)34-17-21)15-13-22(29)18-33-23-6-4-3-5-7-23/h3-11,13,15,21-22,24-27,29-30H,2,12,14,16-18H2,1H3/b15-13+/t21-,22-,24-,25-,26-,27+/m1/s1.
What are the key properties of ethyl 4-[(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]benzoate?
ethyl 4-[(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]benzoate has a molecular weight of 466.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(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]benzoate is sourced from PubChem (CID 68753590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).