(4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol

C22H26O7S — CID 11812109

IUPAC(4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol
SMILESCO[C@@H]1C[C@@](O)(CS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C22H26O7S/c1-15-8-10-17(11-9-15)30(24,25)14-22(23)12-19(26-2)28-18-13-27-21(29-20(18)22)16-6-4-3-5-7-16/h3-11,18-21,23H,12-14H2,1-2H3/t18-,19+,20-,21?,22-/m1/s1
InChIKeyRCUQMDQRBIOCFG-XQXKBUOWSA-N
MW434.51 g/mol
LogP2.38
Rot. Bonds5

About (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol

(4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 11812109) has the molecular formula C22H26O7S and a molecular weight of 434.51 g/mol. Its IUPAC name is (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID11812109
Molecular FormulaC22H26O7S
Molecular Weight434.51 g/mol
Exact Mass434.14
IUPAC Name(4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol
SMILESCO[C@@H]1C[C@@](O)(CS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C22H26O7S/c1-15-8-10-17(11-9-15)30(24,25)14-22(23)12-19(26-2)28-18-13-27-21(29-20(18)22)16-6-4-3-5-7-16/h3-11,18-21,23H,12-14H2,1-2H3/t18-,19+,20-,21?,22-/m1/s1
InChIKeyRCUQMDQRBIOCFG-XQXKBUOWSA-N
XLogP2.38
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Related Compounds

(4aR,6R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 102478397
[(2R,4aS,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 98547400
[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 124525780
[(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
CID 122699285
[(2R,4aR,7S,8R,8aS)-4a-ethenyl-7-hydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 58210469
(4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 101253671
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile
CID 102378037
(2R,4aR,6S,7S,8R,8aR)-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-N-propan-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 44634347
[(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98548450
(4aR,7R,8S,8aR)-8-(bromomethyl)-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 102478742
(4aR,6R,7S,8aR)-8,8-difluoro-6-methoxy-2-phenyl-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 14864651

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol (CID 11812109) is (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol is CO[C@@H]1C[C@@](O)(CS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O1.
What is the InChIKey of (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is RCUQMDQRBIOCFG-XQXKBUOWSA-N. The full InChI is InChI=1S/C22H26O7S/c1-15-8-10-17(11-9-15)30(24,25)14-22(23)12-19(26-2)28-18-13-27-21(29-20(18)22)16-6-4-3-5-7-16/h3-11,18-21,23H,12-14H2,1-2H3/t18-,19+,20-,21?,22-/m1/s1.
What are the key properties of (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol?
(4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 434.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8S,8aR)-6-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 11812109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).