methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

C20H19ClN4O6S — CID 155573201

IUPACmethyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(n2cc(-c3nc(Cl)cs3)nn2)C1O
InChIInChI=1S/C20H19ClN4O6S/c1-28-19(27)17-15(26)14(25-7-11(23-24-25)18-22-13(21)9-32-18)16-12(30-17)8-29-20(31-16)10-5-3-2-4-6-10/h2-7,9,12,14-17,20,26H,8H2,1H3/t12?,14?,15?,16-,17+,20?/m0/s1
InChIKeyFFTOUIPSUHTXMM-IAGQIEMPSA-N
MW478.91 g/mol
LogP2.01
Rot. Bonds4

About methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (PubChem CID 155573201) has the molecular formula C20H19ClN4O6S and a molecular weight of 478.91 g/mol. Its IUPAC name is methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
PubChem CID155573201
Molecular FormulaC20H19ClN4O6S
Molecular Weight478.91 g/mol
Exact Mass478.07
IUPAC Namemethyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(n2cc(-c3nc(Cl)cs3)nn2)C1O
InChIInChI=1S/C20H19ClN4O6S/c1-28-19(27)17-15(26)14(25-7-11(23-24-25)18-22-13(21)9-32-18)16-12(30-17)8-29-20(31-16)10-5-3-2-4-6-10/h2-7,9,12,14-17,20,26H,8H2,1H3/t12?,14?,15?,16-,17+,20?/m0/s1
InChIKeyFFTOUIPSUHTXMM-IAGQIEMPSA-N
XLogP2.01
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.91
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The IUPAC name of methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (CID 155573201) is methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.
What is the SMILES notation for methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The canonical SMILES for methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is COC(=O)[C@@H]1OC2COC(c3ccccc3)O[C@@H]2C(n2cc(-c3nc(Cl)cs3)nn2)C1O.
What is the InChIKey of methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The InChIKey is FFTOUIPSUHTXMM-IAGQIEMPSA-N. The full InChI is InChI=1S/C20H19ClN4O6S/c1-28-19(27)17-15(26)14(25-7-11(23-24-25)18-22-13(21)9-32-18)16-12(30-17)8-29-20(31-16)10-5-3-2-4-6-10/h2-7,9,12,14-17,20,26H,8H2,1H3/t12?,14?,15?,16-,17+,20?/m0/s1.
What are the key properties of methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate has a molecular weight of 478.91 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is sourced from PubChem (CID 155573201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).