[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C23H24O9S — CID 11812788

IUPAC[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](S(=O)(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C23H24O9S/c1-14(24)29-20-19-18(13-28-22(32-19)16-9-5-3-6-10-16)31-23(21(20)30-15(2)25)33(26,27)17-11-7-4-8-12-17/h3-12,18-23H,13H2,1-2H3/t18-,19+,20+,21-,22+,23+/m1/s1
InChIKeyMUEODSBJJMZDHE-YOCVKEFZSA-N
MW476.50 g/mol
LogP2.16
Rot. Bonds5

About [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 11812788) has the molecular formula C23H24O9S and a molecular weight of 476.50 g/mol. Its IUPAC name is [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID11812788
Molecular FormulaC23H24O9S
Molecular Weight476.50 g/mol
Exact Mass476.11
IUPAC Name[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](S(=O)(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C23H24O9S/c1-14(24)29-20-19-18(13-28-22(32-19)16-9-5-3-6-10-16)31-23(21(20)30-15(2)25)33(26,27)17-11-7-4-8-12-17/h3-12,18-23H,13H2,1-2H3/t18-,19+,20+,21-,22+,23+/m1/s1
InChIKeyMUEODSBJJMZDHE-YOCVKEFZSA-N
XLogP2.16
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-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

ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
ethyl 8-hydroxy-3-methyl-1-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312785
ethyl 6-(hydroxymethyl)-3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312718
Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
ethyl 7-hydroxy-3-methyl-1-oxo-8-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312742
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716
Phenyl bzac4Glu
CID 16131344
(6-Ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 72773025
[(6R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126713895
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 11812788) is [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](S(=O)(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12.
What is the InChIKey of [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is MUEODSBJJMZDHE-YOCVKEFZSA-N. The full InChI is InChI=1S/C23H24O9S/c1-14(24)29-20-19-18(13-28-22(32-19)16-9-5-3-6-10-16)31-23(21(20)30-15(2)25)33(26,27)17-11-7-4-8-12-17/h3-12,18-23H,13H2,1-2H3/t18-,19+,20+,21-,22+,23+/m1/s1.
What are the key properties of [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 476.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-(benzenesulfonyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 11812788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).