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

C23H27NO5S — CID 137482635

IUPAC2-[(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
SMILESO=C(O)c1csc([C@H]2CC[C@H]3[C@H](CC[C@@H]3/C=C/[C@@H](O)COc3ccccc3)OC2)n1
InChIInChI=1S/C23H27NO5S/c25-17(13-28-18-4-2-1-3-5-18)9-6-15-8-11-21-19(15)10-7-16(12-29-21)22-24-20(14-30-22)23(26)27/h1-6,9,14-17,19,21,25H,7-8,10-13H2,(H,26,27)/b9-6+/t15-,16-,17+,19+,21-/m0/s1
InChIKeyYELIFLJWSVCLOK-RXCKOVBNSA-N
MW429.54 g/mol
LogP4.13
Rot. Bonds7

About 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

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 (PubChem CID 137482635) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID137482635
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name2-[(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
SMILESO=C(O)c1csc([C@H]2CC[C@H]3[C@H](CC[C@@H]3/C=C/[C@@H](O)COc3ccccc3)OC2)n1
InChIInChI=1S/C23H27NO5S/c25-17(13-28-18-4-2-1-3-5-18)9-6-15-8-11-21-19(15)10-7-16(12-29-21)22-24-20(14-30-22)23(26)27/h1-6,9,14-17,19,21,25H,7-8,10-13H2,(H,26,27)/b9-6+/t15-,16-,17+,19+,21-/m0/s1
InChIKeyYELIFLJWSVCLOK-RXCKOVBNSA-N
XLogP4.13
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
2-[(2R,4aR,5S,7aS)-5-(phenoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 134537005
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
(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
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
2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 126495503
4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497646
(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
(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 57045004
(3Z,5Z)-1,8-diphenoxyocta-3,5-diene-2,7-diol
CID 14026776
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-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylic acid
CID 126833573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1csc([C@H]2CC[C@H]3[C@H](CC[C@@H]3/C=C/[C@@H](O)COc3ccccc3)OC2)n1.
What is the InChIKey of 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?
The InChIKey is YELIFLJWSVCLOK-RXCKOVBNSA-N. The full InChI is InChI=1S/C23H27NO5S/c25-17(13-28-18-4-2-1-3-5-18)9-6-15-8-11-21-19(15)10-7-16(12-29-21)22-24-20(14-30-22)23(26)27/h1-6,9,14-17,19,21,25H,7-8,10-13H2,(H,26,27)/b9-6+/t15-,16-,17+,19+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137482635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).