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

C23H24O7S — CID 25193653

IUPAC[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-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](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C23H24O7S/c1-14(24)27-20-19-18(13-26-22(30-19)16-9-5-3-6-10-16)29-23(21(20)28-15(2)25)31-17-11-7-4-8-12-17/h3-12,18-23H,13H2,1-2H3/t18-,19-,20+,21+,22-,23-/m1/s1
InChIKeyGCQPLYFPSCZIAK-WSJQOYCOSA-N
MW444.51 g/mol
LogP3.48
Rot. Bonds5

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

[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 25193653) has the molecular formula C23H24O7S and a molecular weight of 444.51 g/mol. Its IUPAC name is [(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID25193653
Molecular FormulaC23H24O7S
Molecular Weight444.51 g/mol
Exact Mass444.12
IUPAC Name[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-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](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C23H24O7S/c1-14(24)27-20-19-18(13-26-22(30-19)16-9-5-3-6-10-16)29-23(21(20)28-15(2)25)31-17-11-7-4-8-12-17/h3-12,18-23H,13H2,1-2H3/t18-,19-,20+,21+,22-,23-/m1/s1
InChIKeyGCQPLYFPSCZIAK-WSJQOYCOSA-N
XLogP3.48
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 25193653) is [(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-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](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of [(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is GCQPLYFPSCZIAK-WSJQOYCOSA-N. The full InChI is InChI=1S/C23H24O7S/c1-14(24)27-20-19-18(13-26-22(30-19)16-9-5-3-6-10-16)29-23(21(20)28-15(2)25)31-17-11-7-4-8-12-17/h3-12,18-23H,13H2,1-2H3/t18-,19-,20+,21+,22-,23-/m1/s1.
What are the key properties of [(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 444.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 25193653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).