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

C16H21FO3S — CID 59423654

IUPAC(6S,8R,8aS)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](F)C1C
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+/m1/s1
InChIKeyPATCMYPOPWQWEF-JGDSVWEKSA-N
MW312.41 g/mol
LogP3.55
Rot. Bonds3

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

(6S,8R,8aS)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 59423654) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is (6S,8R,8aS)-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(6S,8R,8aS)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID59423654
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Name(6S,8R,8aS)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](F)C1C
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+/m1/s1
InChIKeyPATCMYPOPWQWEF-JGDSVWEKSA-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 (6S,8R,8aS)-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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Launch Full Analysis

Related Compounds

(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5R,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101442
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101443
(2S,4aR,8aR)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44438952
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588382
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(2-fluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343061
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(3-fluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343253
(2R,3S,4S)-1-[(2S)-2-[(4S,5R)-2-(4-fluorophenyl)-5-hydroxy-1,3-dioxan-4-yl]-2-hydroxyethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86343450
2-[2-Benzyloxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CID 455955
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044

Frequently Asked Questions

What is the IUPAC name of (6S,8R,8aS)-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 (6S,8R,8aS)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 59423654) is (6S,8R,8aS)-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 (6S,8R,8aS)-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 (6S,8R,8aS)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](F)C1C.
What is the InChIKey of (6S,8R,8aS)-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-JGDSVWEKSA-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+/m1/s1.
What are the key properties of (6S,8R,8aS)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(6S,8R,8aS)-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 (6S,8R,8aS)-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 59423654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).