[(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

C30H29F3N2O6S — CID 90010788

IUPAC[(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]([C@@H](Oc3ccccc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C30H29F3N2O6S/c1-35(29(36)37)28-34-22-23(38-17-19-11-5-2-6-12-19)24(39-18-20-13-7-3-8-14-20)25(41-27(22)42-28)26(30(31,32)33)40-21-15-9-4-10-16-21/h2-16,22-27H,17-18H2,1H3,(H,36,37)/t22-,23-,24+,25+,26-,27-/m1/s1
InChIKeyXXSRIYZUYWCMSS-HPRPSTAPSA-N
MW602.63 g/mol
LogP5.97
Rot. Bonds9

About [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid

[(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (PubChem CID 90010788) has the molecular formula C30H29F3N2O6S and a molecular weight of 602.63 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
PubChem CID90010788
Molecular FormulaC30H29F3N2O6S
Molecular Weight602.63 g/mol
Exact Mass602.17
IUPAC Name[(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]([C@@H](Oc3ccccc3)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C30H29F3N2O6S/c1-35(29(36)37)28-34-22-23(38-17-19-11-5-2-6-12-19)24(39-18-20-13-7-3-8-14-20)25(41-27(22)42-28)26(30(31,32)33)40-21-15-9-4-10-16-21/h2-16,22-27H,17-18H2,1H3,(H,36,37)/t22-,23-,24+,25+,26-,27-/m1/s1
InChIKeyXXSRIYZUYWCMSS-HPRPSTAPSA-N
XLogP5.97
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The IUPAC name of [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid (CID 90010788) is [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is CN(C(=O)O)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]([C@@H](Oc3ccccc3)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
The InChIKey is XXSRIYZUYWCMSS-HPRPSTAPSA-N. The full InChI is InChI=1S/C30H29F3N2O6S/c1-35(29(36)37)28-34-22-23(38-17-19-11-5-2-6-12-19)24(39-18-20-13-7-3-8-14-20)25(41-27(22)42-28)26(30(31,32)33)40-21-15-9-4-10-16-21/h2-16,22-27H,17-18H2,1H3,(H,36,37)/t22-,23-,24+,25+,26-,27-/m1/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid?
[(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid has a molecular weight of 602.63 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7R,7aR)-6,7-bis(phenylmethoxy)-5-[(1R)-2,2,2-trifluoro-1-phenoxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 90010788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).