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

C25H31NO6S — CID 68748782

IUPACethyl 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
SMILESCCOC(=O)c1csc([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3OC2)n1
InChIInChI=1S/C25H31NO6S/c1-2-30-25(29)21-15-33-24(26-21)16-8-10-20-19(22(28)12-23(20)32-13-16)11-9-17(27)14-31-18-6-4-3-5-7-18/h3-7,9,11,15-17,19-20,22-23,27-28H,2,8,10,12-14H2,1H3/t16-,17+,19+,20+,22+,23-/m0/s1
InChIKeyFJHASNOUAPBXIX-MLBWIEORSA-N
MW473.59 g/mol
LogP3.58
Rot. Bonds8

About 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

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 (PubChem CID 68748782) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID68748782
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Nameethyl 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
SMILESCCOC(=O)c1csc([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3OC2)n1
InChIInChI=1S/C25H31NO6S/c1-2-30-25(29)21-15-33-24(26-21)16-8-10-20-19(22(28)12-23(20)32-13-16)11-9-17(27)14-31-18-6-4-3-5-7-18/h3-7,9,11,15-17,19-20,22-23,27-28H,2,8,10,12-14H2,1H3/t16-,17+,19+,20+,22+,23-/m0/s1
InChIKeyFJHASNOUAPBXIX-MLBWIEORSA-N
XLogP3.58
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[(3S,5aR,6R,8aS)-6-[(E,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-carboxylic acid
CID 137482635
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
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)-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
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
ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1csc([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3OC2)n1.
What is the InChIKey of 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?
The InChIKey is FJHASNOUAPBXIX-MLBWIEORSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-2-30-25(29)21-15-33-24(26-21)16-8-10-20-19(22(28)12-23(20)32-13-16)11-9-17(27)14-31-18-6-4-3-5-7-18/h3-7,9,11,15-17,19-20,22-23,27-28H,2,8,10,12-14H2,1H3/t16-,17+,19+,20+,22+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 473.59 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68748782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).