(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

C20H24ClNO4S — CID 140766221

IUPAC(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
SMILESCc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(CO)cs4)O[C@H]3C[C@@H]2O)ccc1Cl
InChIInChI=1S/C20H24ClNO4S/c1-11-6-13(2-4-16(11)21)25-9-15-14-3-5-18(26-19(14)7-17(15)24)20-22-12(8-23)10-27-20/h2,4,6,10,14-15,17-19,23-24H,3,5,7-9H2,1H3/t14-,15-,17+,18-,19+/m1/s1
InChIKeyLGWORWZSJMHXDA-FDMITFGQSA-N
MW409.94 g/mol
LogP3.89
Rot. Bonds5

About (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

(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 (PubChem CID 140766221) has the molecular formula C20H24ClNO4S and a molecular weight of 409.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140766221
Molecular FormulaC20H24ClNO4S
Molecular Weight409.94 g/mol
Exact Mass409.11
IUPAC Name(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
SMILESCc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(CO)cs4)O[C@H]3C[C@@H]2O)ccc1Cl
InChIInChI=1S/C20H24ClNO4S/c1-11-6-13(2-4-16(11)21)25-9-15-14-3-5-18(26-19(14)7-17(15)24)20-22-12(8-23)10-27-20/h2,4,6,10,14-15,17-19,23-24H,3,5,7-9H2,1H3/t14-,15-,17+,18-,19+/m1/s1
InChIKeyLGWORWZSJMHXDA-FDMITFGQSA-N
XLogP3.89
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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,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,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,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,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,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
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,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-[(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
trans-(1R,3R)-2-[(4-chloro-3-methylphenoxy)methyl]-3-[3-hydroxy-3-(5-methylthiophen-3-yl)propyl]cyclopentan-1-ol
CID 155328491

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(CO)cs4)O[C@H]3C[C@@H]2O)ccc1Cl.
What is the InChIKey of (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?
The InChIKey is LGWORWZSJMHXDA-FDMITFGQSA-N. The full InChI is InChI=1S/C20H24ClNO4S/c1-11-6-13(2-4-16(11)21)25-9-15-14-3-5-18(26-19(14)7-17(15)24)20-22-12(8-23)10-27-20/h2,4,6,10,14-15,17-19,23-24H,3,5,7-9H2,1H3/t14-,15-,17+,18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.94 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140766221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).