(4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol

C20H24N2O5S — CID 126608497

IUPAC(4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
SMILESCOc1ccc(C2OC[C@@H]3O[C@@H](Sc4nc(C)nc(C)c4C)[C@H](O)[C@@H]3O2)cc1
InChIInChI=1S/C20H24N2O5S/c1-10-11(2)21-12(3)22-18(10)28-20-16(23)17-15(26-20)9-25-19(27-17)13-5-7-14(24-4)8-6-13/h5-8,15-17,19-20,23H,9H2,1-4H3/t15-,16+,17+,19?,20-/m0/s1
InChIKeyOSHOSNGSMWITQW-PRVPXMBOSA-N
MW404.49 g/mol
LogP2.70
Rot. Bonds4

About (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol

(4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol (PubChem CID 126608497) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
PubChem CID126608497
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
SMILESCOc1ccc(C2OC[C@@H]3O[C@@H](Sc4nc(C)nc(C)c4C)[C@H](O)[C@@H]3O2)cc1
InChIInChI=1S/C20H24N2O5S/c1-10-11(2)21-12(3)22-18(10)28-20-16(23)17-15(26-20)9-25-19(27-17)13-5-7-14(24-4)8-6-13/h5-8,15-17,19-20,23H,9H2,1-4H3/t15-,16+,17+,19?,20-/m0/s1
InChIKeyOSHOSNGSMWITQW-PRVPXMBOSA-N
XLogP2.70
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol with MolForge

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Related Compounds

[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 153374758
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
(4aR,7R,8R,8aS)-2-(4-methoxyphenyl)-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102396251
(4aR,6R,7S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 90110876
(4aR,6S,7R,8R,8aS)-7-amino-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11992234
(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 101265719
N-[(2S,4aR,6S,7R,8R,8aS)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11896041
N-[(2R,4aS,6S,7R,8S,8aR)-6,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129441479
(6S,8S)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118679945
(4aR,6S,7R,8S,8aS)-6-methoxy-2-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 10812626
(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 67229561
N-[(6R,8aR)-8-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 163285644

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol (CID 126608497) is (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol is COc1ccc(C2OC[C@@H]3O[C@@H](Sc4nc(C)nc(C)c4C)[C@H](O)[C@@H]3O2)cc1.
What is the InChIKey of (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
The InChIKey is OSHOSNGSMWITQW-PRVPXMBOSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-10-11(2)21-12(3)22-18(10)28-20-16(23)17-15(26-20)9-25-19(27-17)13-5-7-14(24-4)8-6-13/h5-8,15-17,19-20,23H,9H2,1-4H3/t15-,16+,17+,19?,20-/m0/s1.
What are the key properties of (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
(4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol has a molecular weight of 404.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7R,7aS)-2-(4-methoxyphenyl)-6-(2,5,6-trimethylpyrimidin-4-yl)sulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 126608497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).