1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol

C26H34N2O6S — CID 69083075

About 1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol

1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol (PubChem CID 69083075) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol.

Molecular Properties

• Compound Name: 1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
• PubChem CID: 69083075
• Molecular Formula: C26H34N2O6S
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.21
• IUPAC Name: 1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
• SMILES: COc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C)S[C@H]3O[C@H](C(C)O)[C@@H]2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H34N2O6S/c1-16(29)22-24(33-15-18-8-12-20(31-5)13-9-18)23(21-25(34-22)35-26(27-21)28(2)3)32-14-17-6-10-19(30-4)11-7-17/h6-13,16,21-25,29H,14-15H2,1-5H3/t16?,21-,22-,23-,24+,25-/m1/s1
• InChIKey: ZODOSDIIHVNSIC-TUXQFAQZSA-N
• XLogP: 3.31
• TPSA: 81.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol (CID 69083075) is 1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol.

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

The canonical SMILES for 1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol is COc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C)S[C@H]3O[C@H](C(C)O)[C@@H]2OCc2ccc(OC)cc2)cc1.

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

The InChIKey is ZODOSDIIHVNSIC-TUXQFAQZSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-16(29)22-24(33-15-18-8-12-20(31-5)13-9-18)23(21-25(34-22)35-26(27-21)28(2)3)32-14-17-6-10-19(30-4)11-7-17/h6-13,16,21-25,29H,14-15H2,1-5H3/t16?,21-,22-,23-,24+,25-/m1/s1.

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

1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol has a molecular weight of 502.63 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol is sourced from PubChem (CID 69083075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).