(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol

C29H46N4O8S2 — CID 158736009

About (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol

(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol (PubChem CID 158736009) has the molecular formula C29H46N4O8S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol.

Molecular Properties

• Compound Name: (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
• PubChem CID: 158736009
• Molecular Formula: C29H46N4O8S2
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.28
• IUPAC Name: (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
• SMILES: CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCO)O[C@@H]2S1.COc1ccc(CO[C@H]2[C@H](C)[C@@H](CCO)O[C@@H]3SC(N(C)C)=N[C@H]23)cc1
• InChI: InChI=1S/C19H28N2O4S.C10H18N2O4S/c1-12-15(9-10-22)25-18-16(20-19(26-18)21(2)3)17(12)24-11-13-5-7-14(23-4)8-6-13;1-12(2)10-11-6-8(15)7(14)5(3-4-13)16-9(6)17-10/h5-8,12,15-18,22H,9-11H2,1-4H3;5-9,13-15H,3-4H2,1-2H3/t12-,15-,16-,17+,18-;5-,6-,7-,8-,9-/m11/s1
• InChIKey: ILRMVBKSZCBHKM-DORQNFGLSA-N
• XLogP: 1.21
• TPSA: 149.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol?

The IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol (CID 158736009) is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol.

What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol?

The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol is CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCO)O[C@@H]2S1.COc1ccc(CO[C@H]2[C@H](C)[C@@H](CCO)O[C@@H]3SC(N(C)C)=N[C@H]23)cc1.

What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol?

The InChIKey is ILRMVBKSZCBHKM-DORQNFGLSA-N. The full InChI is InChI=1S/C19H28N2O4S.C10H18N2O4S/c1-12-15(9-10-22)25-18-16(20-19(26-18)21(2)3)17(12)24-11-13-5-7-14(23-4)8-6-13;1-12(2)10-11-6-8(15)7(14)5(3-4-13)16-9(6)17-10/h5-8,12,15-18,22H,9-11H2,1-4H3;5-9,13-15H,3-4H2,1-2H3/t12-,15-,16-,17+,18-;5-,6-,7-,8-,9-/m11/s1.

What are the key properties of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol?

(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol has a molecular weight of 642.84 g/mol, XLogP of 1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;2-[(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-7-[(4-methoxyphenyl)methoxy]-6-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol is sourced from PubChem (CID 158736009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).