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

C24H30N2O4S — CID 69083599

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

2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol (PubChem CID 69083599) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
• PubChem CID: 69083599
• Molecular Formula: C24H30N2O4S
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.19
• IUPAC Name: 2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
• SMILES: CN(C)C1=N[C@@H]2C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](CCO)O[C@@H]2S1
• InChI: InChI=1S/C24H30N2O4S/c1-26(2)24-25-20-22(29-16-18-11-7-4-8-12-18)21(19(13-14-27)30-23(20)31-24)28-15-17-9-5-3-6-10-17/h3-12,19-23,27H,13-16H2,1-2H3/t19-,20-,21-,22?,23-/m1/s1
• InChIKey: WLNXGMOIGXQKIR-HJKABMRZSA-N
• XLogP: 3.30
• TPSA: 63.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol (CID 69083599) is 2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol.

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

The canonical SMILES for 2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol is CN(C)C1=N[C@@H]2C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](CCO)O[C@@H]2S1.

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

The InChIKey is WLNXGMOIGXQKIR-HJKABMRZSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-26(2)24-25-20-22(29-16-18-11-7-4-8-12-18)21(19(13-14-27)30-23(20)31-24)28-15-17-9-5-3-6-10-17/h3-12,19-23,27H,13-16H2,1-2H3/t19-,20-,21-,22?,23-/m1/s1.

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

2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol has a molecular weight of 442.58 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol is sourced from PubChem (CID 69083599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).