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

C21H24O6S — CID 57339400

IUPAC(4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1[C@@H](OC)[C@H](S(=O)c2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C21H24O6S/c1-23-18-17-16(13-25-20(27-17)14-9-5-3-6-10-14)26-21(19(18)24-2)28(22)15-11-7-4-8-12-15/h3-12,16-21H,13H2,1-2H3/t16-,17-,18+,19-,20?,21+,28?/m1/s1
InChIKeyANYFVFWLIAUUAL-RHWMNQPBSA-N
MW404.48 g/mol
LogP2.66
Rot. Bonds5

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

(4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 57339400) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID57339400
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name(4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1[C@@H](OC)[C@H](S(=O)c2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C21H24O6S/c1-23-18-17-16(13-25-20(27-17)14-9-5-3-6-10-14)26-21(19(18)24-2)28(22)15-11-7-4-8-12-15/h3-12,16-21H,13H2,1-2H3/t16-,17-,18+,19-,20?,21+,28?/m1/s1
InChIKeyANYFVFWLIAUUAL-RHWMNQPBSA-N
XLogP2.66
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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
Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588456
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
(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
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044
4-[Bis(propylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 434968
2,5-dideoxy-2,5-epithio-1,3:4,6-bis-O-[(R)-phenylmethylene]-L-iditol
CID 10066859
2-(Benzenesulfinyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 14017982
[(4aR,7S,8S,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 21765600

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 57339400) is (4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@@H]1[C@@H](OC)[C@H](S(=O)c2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of (4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is ANYFVFWLIAUUAL-RHWMNQPBSA-N. The full InChI is InChI=1S/C21H24O6S/c1-23-18-17-16(13-25-20(27-17)14-9-5-3-6-10-14)26-21(19(18)24-2)28(22)15-11-7-4-8-12-15/h3-12,16-21H,13H2,1-2H3/t16-,17-,18+,19-,20?,21+,28?/m1/s1.
What are the key properties of (4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 404.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 57339400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).