[(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate

C17H20O6S — CID 71040646

IUPAC[(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCCS[C@H]1OC2COC(c3ccccc3)O[C@H]2C(=O)C1OC(C)=O
InChIInChI=1S/C17H20O6S/c1-3-24-17-15(21-10(2)18)13(19)14-12(22-17)9-20-16(23-14)11-7-5-4-6-8-11/h4-8,12,14-17H,3,9H2,1-2H3/t12?,14-,15?,16?,17-/m1/s1
InChIKeyPEDXVJRXFZPOFV-KOQIVIGESA-N
MW352.41 g/mol
LogP2.08
Rot. Bonds4

About [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate

[(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 71040646) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

Compound Name[(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate
PubChem CID71040646
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Name[(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCCS[C@H]1OC2COC(c3ccccc3)O[C@H]2C(=O)C1OC(C)=O
InChIInChI=1S/C17H20O6S/c1-3-24-17-15(21-10(2)18)13(19)14-12(22-17)9-20-16(23-14)11-7-5-4-6-8-11/h4-8,12,14-17H,3,9H2,1-2H3/t12?,14-,15?,16?,17-/m1/s1
InChIKeyPEDXVJRXFZPOFV-KOQIVIGESA-N
XLogP2.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The IUPAC name of [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate (CID 71040646) is [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate.
What is the SMILES notation for [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The canonical SMILES for [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate is CCS[C@H]1OC2COC(c3ccccc3)O[C@H]2C(=O)C1OC(C)=O.
What is the InChIKey of [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The InChIKey is PEDXVJRXFZPOFV-KOQIVIGESA-N. The full InChI is InChI=1S/C17H20O6S/c1-3-24-17-15(21-10(2)18)13(19)14-12(22-17)9-20-16(23-14)11-7-5-4-6-8-11/h4-8,12,14-17H,3,9H2,1-2H3/t12?,14-,15?,16?,17-/m1/s1.
What are the key properties of [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate?
[(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 352.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 71040646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).