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

C22H27NO6S — CID 140766117

IUPAC2-[(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
SMILESCOCc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2O)cc1C
InChIInChI=1S/C22H27NO6S/c1-12-7-14(4-3-13(12)9-27-2)28-10-16-15-5-6-19(29-20(15)8-18(16)24)21-23-17(11-30-21)22(25)26/h3-4,7,11,15-16,18-20,24H,5-6,8-10H2,1-2H3,(H,25,26)/t15-,16-,18+,19-,20+/m1/s1
InChIKeyVQKHCNFDMUCEIC-AFKBCAQJSA-N
MW433.53 g/mol
LogP3.59
Rot. Bonds7

About 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

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 (PubChem CID 140766117) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID140766117
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name2-[(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
SMILESCOCc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2O)cc1C
InChIInChI=1S/C22H27NO6S/c1-12-7-14(4-3-13(12)9-27-2)28-10-16-15-5-6-19(29-20(15)8-18(16)24)21-23-17(11-30-21)22(25)26/h3-4,7,11,15-16,18-20,24H,5-6,8-10H2,1-2H3,(H,25,26)/t15-,16-,18+,19-,20+/m1/s1
InChIKeyVQKHCNFDMUCEIC-AFKBCAQJSA-N
XLogP3.59
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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)-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,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,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
[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
(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
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
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)-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
(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
(2R,4aR,5S,6S,7aS)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-5-[[4-methyl-3-[(E)-prop-1-enyl]phenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-ol
CID 140766180
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2O)cc1C.
What is the InChIKey of 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?
The InChIKey is VQKHCNFDMUCEIC-AFKBCAQJSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-12-7-14(4-3-13(12)9-27-2)28-10-16-15-5-6-19(29-20(15)8-18(16)24)21-23-17(11-30-21)22(25)26/h3-4,7,11,15-16,18-20,24H,5-6,8-10H2,1-2H3,(H,25,26)/t15-,16-,18+,19-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 433.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140766117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).