[(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]-methylcarbamic acid

C16H21F3N2O6S — CID 90010682

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]-methylcarbamic acid
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O6S/c1-4-6-25-9-8-13(28-14(20-8)21(3)15(23)24)27-11(10(9)26-7-5-2)12(22)16(17,18)19/h4-5,8-13,22H,1-2,6-7H2,3H3,(H,23,24)/t8-,9-,10+,11+,12-,13-/m1/s1
InChIKeyAUQSBLVMQVLHSL-PQCBQTOFSA-N
MW426.41 g/mol
LogP1.86
Rot. Bonds7

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]-methylcarbamic 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]-methylcarbamic acid (PubChem CID 90010682) has the molecular formula C16H21F3N2O6S and a molecular weight of 426.41 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]-methylcarbamic 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]-methylcarbamic acid
PubChem CID90010682
Molecular FormulaC16H21F3N2O6S
Molecular Weight426.41 g/mol
Exact Mass426.11
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]-methylcarbamic acid
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@H]2N=C(N(C)C(=O)O)S[C@H]2O[C@@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C16H21F3N2O6S/c1-4-6-25-9-8-13(28-14(20-8)21(3)15(23)24)27-11(10(9)26-7-5-2)12(22)16(17,18)19/h4-5,8-13,22H,1-2,6-7H2,3H3,(H,23,24)/t8-,9-,10+,11+,12-,13-/m1/s1
InChIKeyAUQSBLVMQVLHSL-PQCBQTOFSA-N
XLogP1.86
TPSA100.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.86
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]-methylcarbamic 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]-methylcarbamic 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]-methylcarbamic acid (CID 90010682) 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]-methylcarbamic 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]-methylcarbamic 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]-methylcarbamic acid is C=CCO[C@H]1[C@H](OCC=C)[C@H]2N=C(N(C)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]-methylcarbamic acid?
The InChIKey is AUQSBLVMQVLHSL-PQCBQTOFSA-N. The full InChI is InChI=1S/C16H21F3N2O6S/c1-4-6-25-9-8-13(28-14(20-8)21(3)15(23)24)27-11(10(9)26-7-5-2)12(22)16(17,18)19/h4-5,8-13,22H,1-2,6-7H2,3H3,(H,23,24)/t8-,9-,10+,11+,12-,13-/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]-methylcarbamic 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]-methylcarbamic acid has a molecular weight of 426.41 g/mol, XLogP of 1.86, 7 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]-methylcarbamic acid is sourced from PubChem (CID 90010682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).