(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C16H21FO3S — CID 71172779

IUPAC(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCSC1OC2COC(c3ccccc3)O[C@H]2[C@H](F)[C@@H]1C
InChIInChI=1S/C16H21FO3S/c1-3-21-16-10(2)13(17)14-12(19-16)9-18-15(20-14)11-7-5-4-6-8-11/h4-8,10,12-16H,3,9H2,1-2H3/t10-,12?,13+,14+,15?,16?/m0/s1
InChIKeyPATCMYPOPWQWEF-QRYHRNCBSA-N
MW312.41 g/mol
LogP3.55
Rot. Bonds3

About (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 71172779) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID71172779
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Name(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCSC1OC2COC(c3ccccc3)O[C@H]2[C@H](F)[C@@H]1C
InChIInChI=1S/C16H21FO3S/c1-3-21-16-10(2)13(17)14-12(19-16)9-18-15(20-14)11-7-5-4-6-8-11/h4-8,10,12-16H,3,9H2,1-2H3/t10-,12?,13+,14+,15?,16?/m0/s1
InChIKeyPATCMYPOPWQWEF-QRYHRNCBSA-N
XLogP3.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 71172779) is (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCSC1OC2COC(c3ccccc3)O[C@H]2[C@H](F)[C@@H]1C.
What is the InChIKey of (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is PATCMYPOPWQWEF-QRYHRNCBSA-N. The full InChI is InChI=1S/C16H21FO3S/c1-3-21-16-10(2)13(17)14-12(19-16)9-18-15(20-14)11-7-5-4-6-8-11/h4-8,10,12-16H,3,9H2,1-2H3/t10-,12?,13+,14+,15?,16?/m0/s1.
What are the key properties of (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 312.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 71172779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).