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

C21H24O6S2 — CID 130187915

IUPAC[(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
SMILESC[C@@H]1C(OS(C)(=O)=O)[C@@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C21H24O6S2/c1-14-18-17(13-24-20(26-18)15-9-5-3-6-10-15)25-21(19(14)27-29(2,22)23)28-16-11-7-4-8-12-16/h3-12,14,17-21H,13H2,1-2H3/t14-,17?,18+,19?,20?,21+/m0/s1
InChIKeyRAIXBUXHNLCTIF-GSSGAUFRSA-N
MW436.55 g/mol
LogP3.60
Rot. Bonds5

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

[(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate (PubChem CID 130187915) has the molecular formula C21H24O6S2 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
PubChem CID130187915
Molecular FormulaC21H24O6S2
Molecular Weight436.55 g/mol
Exact Mass436.10
IUPAC Name[(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
SMILESC[C@@H]1C(OS(C)(=O)=O)[C@@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@@H]21
InChIInChI=1S/C21H24O6S2/c1-14-18-17(13-24-20(26-18)15-9-5-3-6-10-15)25-21(19(14)27-29(2,22)23)28-16-11-7-4-8-12-16/h3-12,14,17-21H,13H2,1-2H3/t14-,17?,18+,19?,20?,21+/m0/s1
InChIKeyRAIXBUXHNLCTIF-GSSGAUFRSA-N
XLogP3.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
The IUPAC name of [(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate (CID 130187915) is [(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate.
What is the SMILES notation for [(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
The canonical SMILES for [(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate is C[C@@H]1C(OS(C)(=O)=O)[C@@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@@H]21.
What is the InChIKey of [(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
The InChIKey is RAIXBUXHNLCTIF-GSSGAUFRSA-N. The full InChI is InChI=1S/C21H24O6S2/c1-14-18-17(13-24-20(26-18)15-9-5-3-6-10-15)25-21(19(14)27-29(2,22)23)28-16-11-7-4-8-12-16/h3-12,14,17-21H,13H2,1-2H3/t14-,17?,18+,19?,20?,21+/m0/s1.
What are the key properties of [(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
[(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate has a molecular weight of 436.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8S,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate is sourced from PubChem (CID 130187915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).