(4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine

C21H22O6S — CID 14102438

IUPAC(4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C=C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O6S/c1-14-8-10-16(11-9-14)28(22,23)19-12-17-18(27-21(19)24-2)13-25-20(26-17)15-6-4-3-5-7-15/h3-12,17-18,20-21H,13H2,1-2H3/t17-,18+,20?,21+/m0/s1
InChIKeyVSTWTBUVTHDFJX-GOVXWBHASA-N
MW402.47 g/mol
LogP3.14
Rot. Bonds4

About (4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine

(4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine (PubChem CID 14102438) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
PubChem CID14102438
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Name(4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C=C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O6S/c1-14-8-10-16(11-9-14)28(22,23)19-12-17-18(27-21(19)24-2)13-25-20(26-17)15-6-4-3-5-7-15/h3-12,17-18,20-21H,13H2,1-2H3/t17-,18+,20?,21+/m0/s1
InChIKeyVSTWTBUVTHDFJX-GOVXWBHASA-N
XLogP3.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
Orthobenzoic acid, p-(methylsulfonyl)-, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol
CID 175738
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 164675242
[(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
2-(4-Methylsulfonylphenyl)-1,3-dioxolane
CID 71221830
Tos(-2)[Tos(-3)][Bn(-4)]6-deoxy-Hex1Me
CID 359618
Methyl 4,6-O-benzylidene-alpha-D-galactopyranoside, bis(toluene-p-sulphonate)
CID 84886
[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 96835
[4-Fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614353

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine (CID 14102438) is (4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine is CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2C=C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is VSTWTBUVTHDFJX-GOVXWBHASA-N. The full InChI is InChI=1S/C21H22O6S/c1-14-8-10-16(11-9-14)28(22,23)19-12-17-18(27-21(19)24-2)13-25-20(26-17)15-6-4-3-5-7-15/h3-12,17-18,20-21H,13H2,1-2H3/t17-,18+,20?,21+/m0/s1.
What are the key properties of (4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine?
(4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 402.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-6-methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 14102438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).