S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate

C17H23NO7S2 — CID 51063376

IUPACS-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](SC(C)=O)[C@H]1NS(C)(=O)=O
InChIInChI=1S/C17H23NO7S2/c1-10(19)26-15-13(18-27(3,20)21)17(22-2)24-12-9-23-16(25-14(12)15)11-7-5-4-6-8-11/h4-8,12-18H,9H2,1-3H3/t12-,13-,14-,15-,16?,17-/m1/s1
InChIKeyBTCFQLRHZMYYPE-CTEFGONOSA-N
MW417.51 g/mol
LogP1.04
Rot. Bonds5

About S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate

S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate (PubChem CID 51063376) has the molecular formula C17H23NO7S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate.

Molecular Properties

Compound NameS-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
PubChem CID51063376
Molecular FormulaC17H23NO7S2
Molecular Weight417.51 g/mol
Exact Mass417.09
IUPAC NameS-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](SC(C)=O)[C@H]1NS(C)(=O)=O
InChIInChI=1S/C17H23NO7S2/c1-10(19)26-15-13(18-27(3,20)21)17(22-2)24-12-9-23-16(25-14(12)15)11-7-5-4-6-8-11/h4-8,12-18H,9H2,1-3H3/t12-,13-,14-,15-,16?,17-/m1/s1
InChIKeyBTCFQLRHZMYYPE-CTEFGONOSA-N
XLogP1.04
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate with MolForge

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Related Compounds

S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
CID 51055972
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
[(2S,4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 71489983
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
[(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98548450
N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 39355615
N-[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 124918908
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-(methylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 14967172
(6R,8aR)-6-methoxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59932091
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912

Frequently Asked Questions

What is the IUPAC name of S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate?
The IUPAC name of S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate (CID 51063376) is S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate.
What is the SMILES notation for S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate?
The canonical SMILES for S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate is CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](SC(C)=O)[C@H]1NS(C)(=O)=O.
What is the InChIKey of S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate?
The InChIKey is BTCFQLRHZMYYPE-CTEFGONOSA-N. The full InChI is InChI=1S/C17H23NO7S2/c1-10(19)26-15-13(18-27(3,20)21)17(22-2)24-12-9-23-16(25-14(12)15)11-7-5-4-6-8-11/h4-8,12-18H,9H2,1-3H3/t12-,13-,14-,15-,16?,17-/m1/s1.
What are the key properties of S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate?
S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate has a molecular weight of 417.51 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4aR,6R,7S,8R,8aR)-7-(methanesulfonamido)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate is sourced from PubChem (CID 51063376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).