[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

C21H25FN2O7S — CID 68586027

IUPAC[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESC=C(OCC)c1ccc(F)c([C@]23CO[C@@H](COC)C[C@H]2CSC(N(C(=O)O)C(=O)O)=N3)c1
InChIInChI=1S/C21H25FN2O7S/c1-4-30-12(2)13-5-6-17(22)16(7-13)21-11-31-15(9-29-3)8-14(21)10-32-18(23-21)24(19(25)26)20(27)28/h5-7,14-15H,2,4,8-11H2,1,3H3,(H,25,26)(H,27,28)/t14-,15+,21-/m0/s1
InChIKeyZMXPKQSHRUIGDZ-ZSDSOXJFSA-N
MW468.50 g/mol
LogP3.84
Rot. Bonds6

About [(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (PubChem CID 68586027) has the molecular formula C21H25FN2O7S and a molecular weight of 468.50 g/mol. Its IUPAC name is [(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.

Molecular Properties

Compound Name[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
PubChem CID68586027
Molecular FormulaC21H25FN2O7S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESC=C(OCC)c1ccc(F)c([C@]23CO[C@@H](COC)C[C@H]2CSC(N(C(=O)O)C(=O)O)=N3)c1
InChIInChI=1S/C21H25FN2O7S/c1-4-30-12(2)13-5-6-17(22)16(7-13)21-11-31-15(9-29-3)8-14(21)10-32-18(23-21)24(19(25)26)20(27)28/h5-7,14-15H,2,4,8-11H2,1,3H3,(H,25,26)(H,27,28)/t14-,15+,21-/m0/s1
InChIKeyZMXPKQSHRUIGDZ-ZSDSOXJFSA-N
XLogP3.84
TPSA117.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The IUPAC name of [(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (CID 68586027) is [(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.
What is the SMILES notation for [(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The canonical SMILES for [(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is C=C(OCC)c1ccc(F)c([C@]23CO[C@@H](COC)C[C@H]2CSC(N(C(=O)O)C(=O)O)=N3)c1.
What is the InChIKey of [(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The InChIKey is ZMXPKQSHRUIGDZ-ZSDSOXJFSA-N. The full InChI is InChI=1S/C21H25FN2O7S/c1-4-30-12(2)13-5-6-17(22)16(7-13)21-11-31-15(9-29-3)8-14(21)10-32-18(23-21)24(19(25)26)20(27)28/h5-7,14-15H,2,4,8-11H2,1,3H3,(H,25,26)(H,27,28)/t14-,15+,21-/m0/s1.
What are the key properties of [(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid has a molecular weight of 468.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is sourced from PubChem (CID 68586027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).