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

C26H25FO4S — CID 90401995

IUPAC(4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESF[C@@H]1[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H25FO4S/c27-22-23-21(17-29-25(31-23)19-12-6-2-7-13-19)30-26(32-20-14-8-3-9-15-20)24(22)28-16-18-10-4-1-5-11-18/h1-15,21-26H,16-17H2/t21-,22+,23-,24+,25?,26-/m1/s1
InChIKeyFCQZFUCHTUPRFX-XXIGIWSESA-N
MW452.55 g/mol
LogP5.54
Rot. Bonds6

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

(4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 90401995) has the molecular formula C26H25FO4S and a molecular weight of 452.55 g/mol. Its IUPAC name is (4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID90401995
Molecular FormulaC26H25FO4S
Molecular Weight452.55 g/mol
Exact Mass452.15
IUPAC Name(4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESF[C@@H]1[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H25FO4S/c27-22-23-21(17-29-25(31-23)19-12-6-2-7-13-19)30-26(32-20-14-8-3-9-15-20)24(22)28-16-18-10-4-1-5-11-18/h1-15,21-26H,16-17H2/t21-,22+,23-,24+,25?,26-/m1/s1
InChIKeyFCQZFUCHTUPRFX-XXIGIWSESA-N
XLogP5.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-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 (4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 90401995) is (4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is F[C@@H]1[C@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of (4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is FCQZFUCHTUPRFX-XXIGIWSESA-N. The full InChI is InChI=1S/C26H25FO4S/c27-22-23-21(17-29-25(31-23)19-12-6-2-7-13-19)30-26(32-20-14-8-3-9-15-20)24(22)28-16-18-10-4-1-5-11-18/h1-15,21-26H,16-17H2/t21-,22+,23-,24+,25?,26-/m1/s1.
What are the key properties of (4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 452.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 90401995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).