(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C18H26N2O5S — CID 118122829

About (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 118122829) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

• Compound Name: (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
• PubChem CID: 118122829
• Molecular Formula: C18H26N2O5S
• Molecular Weight: 382.48 g/mol
• Exact Mass: 382.16
• IUPAC Name: (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
• SMILES: COc1ccc(CO[C@H](C)[C@H]2O[C@@H]3SC(N(C)C)=N[C@@H]3[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C18H26N2O5S/c1-10(24-9-11-5-7-12(23-4)8-6-11)16-15(22)14(21)13-17(25-16)26-18(19-13)20(2)3/h5-8,10,13-17,21-22H,9H2,1-4H3/t10-,13-,14-,15+,16-,17-/m1/s1
• InChIKey: UTHGPKRNEQMAKW-NBYNOWDBSA-N
• XLogP: 1.08
• TPSA: 83.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.48
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 118122829) is (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

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

The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is COc1ccc(CO[C@H](C)[C@H]2O[C@@H]3SC(N(C)C)=N[C@@H]3[C@@H](O)[C@@H]2O)cc1.

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

The InChIKey is UTHGPKRNEQMAKW-NBYNOWDBSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-10(24-9-11-5-7-12(23-4)8-6-11)16-15(22)14(21)13-17(25-16)26-18(19-13)20(2)3/h5-8,10,13-17,21-22H,9H2,1-4H3/t10-,13-,14-,15+,16-,17-/m1/s1.

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

(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 382.48 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 118122829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).