2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid

C25H30F3NO5S — CID 155315026

IUPAC2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid
SMILESCC(C)C1([C@H]2CC[C@@H]3[C@@H](/C=C/COc4ccccc4C(F)(F)F)[C@H](O)C[C@@H]3O2)NC(C(=O)O)=CS1
InChIInChI=1S/C25H30F3NO5S/c1-14(2)24(29-18(13-35-24)23(31)32)22-10-9-16-15(19(30)12-21(16)34-22)6-5-11-33-20-8-4-3-7-17(20)25(26,27)28/h3-8,13-16,19,21-22,29-30H,9-12H2,1-2H3,(H,31,32)/b6-5+/t15-,16-,19-,21+,22-,24?/m1/s1
InChIKeyFYZSEECPDVSPFU-RBLQOOELSA-N
MW513.58 g/mol
LogP4.80
Rot. Bonds7

About 2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid

2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid (PubChem CID 155315026) has the molecular formula C25H30F3NO5S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid
PubChem CID155315026
Molecular FormulaC25H30F3NO5S
Molecular Weight513.58 g/mol
Exact Mass513.18
IUPAC Name2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid
SMILESCC(C)C1([C@H]2CC[C@@H]3[C@@H](/C=C/COc4ccccc4C(F)(F)F)[C@H](O)C[C@@H]3O2)NC(C(=O)O)=CS1
InChIInChI=1S/C25H30F3NO5S/c1-14(2)24(29-18(13-35-24)23(31)32)22-10-9-16-15(19(30)12-21(16)34-22)6-5-11-33-20-8-4-3-7-17(20)25(26,27)28/h3-8,13-16,19,21-22,29-30H,9-12H2,1-2H3,(H,31,32)/b6-5+/t15-,16-,19-,21+,22-,24?/m1/s1
InChIKeyFYZSEECPDVSPFU-RBLQOOELSA-N
XLogP4.80
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid (CID 155315026) is 2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid is CC(C)C1([C@H]2CC[C@@H]3[C@@H](/C=C/COc4ccccc4C(F)(F)F)[C@H](O)C[C@@H]3O2)NC(C(=O)O)=CS1.
What is the InChIKey of 2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid?
The InChIKey is FYZSEECPDVSPFU-RBLQOOELSA-N. The full InChI is InChI=1S/C25H30F3NO5S/c1-14(2)24(29-18(13-35-24)23(31)32)22-10-9-16-15(19(30)12-21(16)34-22)6-5-11-33-20-8-4-3-7-17(20)25(26,27)28/h3-8,13-16,19,21-22,29-30H,9-12H2,1-2H3,(H,31,32)/b6-5+/t15-,16-,19-,21+,22-,24?/m1/s1.
What are the key properties of 2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid?
2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid has a molecular weight of 513.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-3-[2-(trifluoromethyl)phenoxy]prop-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-2-propan-2-yl-3H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155315026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).