[(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C19H25NO9S — CID 10072094

IUPAC[(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)NC[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C19H25NO9S/c1-11(21)20-9-14-17(29-30(3,23)24)18(26-12(2)22)16-15(27-14)10-25-19(28-16)13-7-5-4-6-8-13/h4-8,14-19H,9-10H2,1-3H3,(H,20,21)/t14-,15+,16+,17-,18-,19?/m0/s1
InChIKeyRMCXXFQSDOQOKQ-SIZJJYDESA-N
MW443.47 g/mol
LogP0.28
Rot. Bonds6

About [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 10072094) has the molecular formula C19H25NO9S and a molecular weight of 443.47 g/mol. Its IUPAC name is [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID10072094
Molecular FormulaC19H25NO9S
Molecular Weight443.47 g/mol
Exact Mass443.13
IUPAC Name[(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)NC[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C19H25NO9S/c1-11(21)20-9-14-17(29-30(3,23)24)18(26-12(2)22)16-15(27-14)10-25-19(28-16)13-7-5-4-6-8-13/h4-8,14-19H,9-10H2,1-3H3,(H,20,21)/t14-,15+,16+,17-,18-,19?/m0/s1
InChIKeyRMCXXFQSDOQOKQ-SIZJJYDESA-N
XLogP0.28
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Related Compounds

(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 5125864
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 39355168
[(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
[(2R,4aR,6R,7R,8S,8aR)-8-acetyloxy-6-formyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11279979
[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 102182601
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 10432661
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
[(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,8S,8aR)-6-methoxy-2-phenyl-8-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 102239262
[(2S,4aR,6R,7R,8S,8aR)-7-methylsulfonyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 99642580
[(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11302672

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 10072094) is [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)NC[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is RMCXXFQSDOQOKQ-SIZJJYDESA-N. The full InChI is InChI=1S/C19H25NO9S/c1-11(21)20-9-14-17(29-30(3,23)24)18(26-12(2)22)16-15(27-14)10-25-19(28-16)13-7-5-4-6-8-13/h4-8,14-19H,9-10H2,1-3H3,(H,20,21)/t14-,15+,16+,17-,18-,19?/m0/s1.
What are the key properties of [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 443.47 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 10072094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).