2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate

C37H41F3N2O8S — CID 123530044

IUPAC2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OC(CCc1ccc(OC)cc1)(C1OC2SC(N(C)C)=NC2C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C37H41F3N2O8S/c1-5-46-32(43)33(44)50-36(37(38,39)40,21-20-24-16-18-27(45-4)19-17-24)31-30(48-23-26-14-10-7-11-15-26)29(47-22-25-12-8-6-9-13-25)28-34(49-31)51-35(41-28)42(2)3/h6-19,28-31,34H,5,20-23H2,1-4H3
InChIKeyRQNJPLNWZUNFGZ-UHFFFAOYSA-N
MW730.80 g/mol
LogP5.96
Rot. Bonds13

About 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate

2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate (PubChem CID 123530044) has the molecular formula C37H41F3N2O8S and a molecular weight of 730.80 g/mol. Its IUPAC name is 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate
PubChem CID123530044
Molecular FormulaC37H41F3N2O8S
Molecular Weight730.80 g/mol
Exact Mass730.25
IUPAC Name2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OC(CCc1ccc(OC)cc1)(C1OC2SC(N(C)C)=NC2C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C37H41F3N2O8S/c1-5-46-32(43)33(44)50-36(37(38,39)40,21-20-24-16-18-27(45-4)19-17-24)31-30(48-23-26-14-10-7-11-15-26)29(47-22-25-12-8-6-9-13-25)28-34(49-31)51-35(41-28)42(2)3/h6-19,28-31,34H,5,20-23H2,1-4H3
InChIKeyRQNJPLNWZUNFGZ-UHFFFAOYSA-N
XLogP5.96
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.80
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate (CID 123530044) is 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate is CCOC(=O)C(=O)OC(CCc1ccc(OC)cc1)(C1OC2SC(N(C)C)=NC2C(OCc2ccccc2)C1OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate?
The InChIKey is RQNJPLNWZUNFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N2O8S/c1-5-46-32(43)33(44)50-36(37(38,39)40,21-20-24-16-18-27(45-4)19-17-24)31-30(48-23-26-14-10-7-11-15-26)29(47-22-25-12-8-6-9-13-25)28-34(49-31)51-35(41-28)42(2)3/h6-19,28-31,34H,5,20-23H2,1-4H3.
What are the key properties of 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate?
2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate has a molecular weight of 730.80 g/mol, XLogP of 5.96, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-1,1,1-trifluoro-4-(4-methoxyphenyl)butan-2-yl] 1-O-ethyl oxalate is sourced from PubChem (CID 123530044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).