[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid

C17H23F3N2O6S — CID 90010880

IUPAC[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@H]2N=C(N(CC)C(=O)O)S[C@H]2O[C@@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C17H23F3N2O6S/c1-4-7-26-10-9-14(29-15(21-9)22(6-3)16(24)25)28-12(11(10)27-8-5-2)13(23)17(18,19)20/h4-5,9-14,23H,1-2,6-8H2,3H3,(H,24,25)/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyRODGENRODVMPMJ-UYYXNEDZSA-N
MW440.44 g/mol
LogP2.25
Rot. Bonds8

About [(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid

[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid (PubChem CID 90010880) has the molecular formula C17H23F3N2O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
PubChem CID90010880
Molecular FormulaC17H23F3N2O6S
Molecular Weight440.44 g/mol
Exact Mass440.12
IUPAC Name[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@H]2N=C(N(CC)C(=O)O)S[C@H]2O[C@@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C17H23F3N2O6S/c1-4-7-26-10-9-14(29-15(21-9)22(6-3)16(24)25)28-12(11(10)27-8-5-2)13(23)17(18,19)20/h4-5,9-14,23H,1-2,6-8H2,3H3,(H,24,25)/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyRODGENRODVMPMJ-UYYXNEDZSA-N
XLogP2.25
TPSA100.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid (CID 90010880) is [(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid is C=CCO[C@H]1[C@H](OCC=C)[C@H]2N=C(N(CC)C(=O)O)S[C@H]2O[C@@H]1[C@@H](O)C(F)(F)F.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The InChIKey is RODGENRODVMPMJ-UYYXNEDZSA-N. The full InChI is InChI=1S/C17H23F3N2O6S/c1-4-7-26-10-9-14(29-15(21-9)22(6-3)16(24)25)28-12(11(10)27-8-5-2)13(23)17(18,19)20/h4-5,9-14,23H,1-2,6-8H2,3H3,(H,24,25)/t9-,10-,11+,12+,13-,14-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
[(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid has a molecular weight of 440.44 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-6,7-bis(prop-2-enoxy)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 90010880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).