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

C22H24O5S — CID 118404254

IUPAC[(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCC(=O)OC1[C@@H](C)[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C22H24O5S/c1-14-19-18(13-24-21(27-19)16-9-5-3-6-10-16)26-22(20(14)25-15(2)23)28-17-11-7-4-8-12-17/h3-12,14,18-22H,13H2,1-2H3/t14-,18?,19+,20?,21?,22-/m0/s1
InChIKeyMTWKMXOSCPGSRB-LUENXWBUSA-N
MW400.50 g/mol
LogP4.19
Rot. Bonds4

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

[(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 118404254) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

Compound Name[(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
PubChem CID118404254
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name[(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCC(=O)OC1[C@@H](C)[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C22H24O5S/c1-14-19-18(13-24-21(27-19)16-9-5-3-6-10-16)26-22(20(14)25-15(2)23)28-17-11-7-4-8-12-17/h3-12,14,18-22H,13H2,1-2H3/t14-,18?,19+,20?,21?,22-/m0/s1
InChIKeyMTWKMXOSCPGSRB-LUENXWBUSA-N
XLogP4.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The IUPAC name of [(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (CID 118404254) is [(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.
What is the SMILES notation for [(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The canonical SMILES for [(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is CC(=O)OC1[C@@H](C)[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1.
What is the InChIKey of [(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The InChIKey is MTWKMXOSCPGSRB-LUENXWBUSA-N. The full InChI is InChI=1S/C22H24O5S/c1-14-19-18(13-24-21(27-19)16-9-5-3-6-10-16)26-22(20(14)25-15(2)23)28-17-11-7-4-8-12-17/h3-12,14,18-22H,13H2,1-2H3/t14-,18?,19+,20?,21?,22-/m0/s1.
What are the key properties of [(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
[(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 400.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 118404254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).