8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C26H25FO4S — CID 123895236

IUPAC8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESFC1C2OC(c3ccccc3)OCC2OC(Sc2ccccc2)C1OCc1ccccc1
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
InChIKeyFCQZFUCHTUPRFX-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.54
Rot. Bonds6

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

8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 123895236) has the molecular formula C26H25FO4S and a molecular weight of 452.55 g/mol. Its IUPAC name is 8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID123895236
Molecular FormulaC26H25FO4S
Molecular Weight452.55 g/mol
Exact Mass452.15
IUPAC Name8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESFC1C2OC(c3ccccc3)OCC2OC(Sc2ccccc2)C1OCc1ccccc1
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
InChIKeyFCQZFUCHTUPRFX-UHFFFAOYSA-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 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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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(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,4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 23249451
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44408790
(2R,4aR,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 156010290
(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 156019936
(2R,4aR,6R,7S,8S,8aR)-6-fluoro-7-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21595961
2,6-Diphenyl-4-(2-phenyl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 219932
Methyl 2,3-di-O-benzyl-4,6-O-benzylidenehexopyranoside
CID 260672
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159

Frequently Asked Questions

What is the IUPAC name of 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 8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 123895236) is 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 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 8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is FC1C2OC(c3ccccc3)OCC2OC(Sc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
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 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 123895236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).