2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid

C23H29NO5S — CID 140766185

IUPAC2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1ccc(OC[C@@H]2[C@H]3CC[C@](C)(c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1C
InChIInChI=1S/C23H29NO5S/c1-4-14-5-6-15(9-13(14)2)28-11-17-16-7-8-23(3,29-20(16)10-19(17)25)22-24-18(12-30-22)21(26)27/h5-6,9,12,16-17,19-20,25H,4,7-8,10-11H2,1-3H3,(H,26,27)/t16-,17-,19-,20+,23-/m1/s1
InChIKeyHSFYLWCTTVLYCB-LPRJVYFCSA-N
MW431.55 g/mol
LogP4.18
Rot. Bonds6

About 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid

2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 140766185) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID140766185
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1ccc(OC[C@@H]2[C@H]3CC[C@](C)(c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1C
InChIInChI=1S/C23H29NO5S/c1-4-14-5-6-15(9-13(14)2)28-11-17-16-7-8-23(3,29-20(16)10-19(17)25)22-24-18(12-30-22)21(26)27/h5-6,9,12,16-17,19-20,25H,4,7-8,10-11H2,1-3H3,(H,26,27)/t16-,17-,19-,20+,23-/m1/s1
InChIKeyHSFYLWCTTVLYCB-LPRJVYFCSA-N
XLogP4.18
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

(2R,4aR,5S,6S,7aS)-5-[[4-ethyl-3-(methylamino)phenoxy]methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-6-ol
CID 118352298
2-[(2R,4aR,5S,6S,7aS)-6-hydroxy-5-[[4-(methoxymethyl)-3-methylphenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766117
2-[(2R,4aR,5S,6S,7aS)-5-[(4-ethyl-3-fluorophenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766131
2-[(2R,4aR,5S,6S,7aS)-6-hydroxy-5-(spiro[6,7-dihydro-5H-naphthalene-8,1'-cyclopropane]-2-yloxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766156
2-[(2R,4aR,5S,6S,7aS)-5-[(4-fluoro-3-propan-2-ylphenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766120
2-[(2R,4aR,5S,6R,7aS)-5-[(4-chloro-3-methylphenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-oxazole-4-carboxylic acid
CID 127029402
[2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 135334320
2-[(2R,4aR,5S,6R,7aS)-5-[(2,5-dichlorophenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 134536931
(2R,4aR,5S,6S,7aS)-5-[(4-chloro-3-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol
CID 140766221
(2R,4aR,5S,6S,7aS)-5-[(3-cyclopropyl-4-methylphenoxy)methyl]-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol
CID 140766119
propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate
CID 134238302
2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(3-methyl-4-nitrophenoxy)methyl]-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 135334284

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid (CID 140766185) is 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid is CCc1ccc(OC[C@@H]2[C@H]3CC[C@](C)(c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1C.
What is the InChIKey of 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HSFYLWCTTVLYCB-LPRJVYFCSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-4-14-5-6-15(9-13(14)2)28-11-17-16-7-8-23(3,29-20(16)10-19(17)25)22-24-18(12-30-22)21(26)27/h5-6,9,12,16-17,19-20,25H,4,7-8,10-11H2,1-3H3,(H,26,27)/t16-,17-,19-,20+,23-/m1/s1.
What are the key properties of 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 431.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,5S,6R,7aS)-5-[(4-ethyl-3-methylphenoxy)methyl]-6-hydroxy-2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 140766185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).