[(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate

C25H32O8S2 — CID 62707369

IUPAC[(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate
SMILESCOC1(C)O[C@@H]2[C@@H](OC1(C)OC)[C@H](C)O[C@H](Sc1ccccc1)[C@@H]2OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H32O8S2/c1-17-20-21(32-25(3,29-5)24(2,28-4)31-20)22(23(30-17)34-19-14-10-7-11-15-19)33-35(26,27)16-18-12-8-6-9-13-18/h6-15,17,20-23H,16H2,1-5H3/t17-,20-,21+,22+,23+,24?,25?/m0/s1
InChIKeyPQZNXSKUVZSZSC-KZOKUWKISA-N
MW524.66 g/mol
LogP3.95
Rot. Bonds8

About [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate

[(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate (PubChem CID 62707369) has the molecular formula C25H32O8S2 and a molecular weight of 524.66 g/mol. Its IUPAC name is [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate.

Molecular Properties

Compound Name[(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate
PubChem CID62707369
Molecular FormulaC25H32O8S2
Molecular Weight524.66 g/mol
Exact Mass524.15
IUPAC Name[(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate
SMILESCOC1(C)O[C@@H]2[C@@H](OC1(C)OC)[C@H](C)O[C@H](Sc1ccccc1)[C@@H]2OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H32O8S2/c1-17-20-21(32-25(3,29-5)24(2,28-4)31-20)22(23(30-17)34-19-14-10-7-11-15-19)33-35(26,27)16-18-12-8-6-9-13-18/h6-15,17,20-23H,16H2,1-5H3/t17-,20-,21+,22+,23+,24?,25?/m0/s1
InChIKeyPQZNXSKUVZSZSC-KZOKUWKISA-N
XLogP3.95
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate with MolForge

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Related Compounds

[2,2,6,6-Tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-8-yl]methyl 4-methylbenzenesulfonate
CID 270884
1,6-Di(p-toluenesulfonyl)-2,4:3,5-dimethylene-l-iditol
CID 345992
[(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10768901
[(4R,5R)-5-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11317315
[(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate
CID 134844701
[(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 134969909
(2S,4aS,6R,8aS)-2-(benzenesulfonyl)-6-methoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 139190112
(2R,4aR,6S,8aR)-2-(benzenesulfonyl)-6-methoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 139190114
Methyl 2,3-bis-O-(4-methylbenzene-1-sulfonyl)-4,6-O-methylidenehexopyranoside
CID 298226
(5,6-Dimethoxy-5,6-dimethyl-1,4-dioxane-2,3-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 3623571
(1R)-1-[(4R,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
CID 21969696
(2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol
CID 54132219

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate?
The IUPAC name of [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate (CID 62707369) is [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate.
What is the SMILES notation for [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate?
The canonical SMILES for [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate is COC1(C)O[C@@H]2[C@@H](OC1(C)OC)[C@H](C)O[C@H](Sc1ccccc1)[C@@H]2OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate?
The InChIKey is PQZNXSKUVZSZSC-KZOKUWKISA-N. The full InChI is InChI=1S/C25H32O8S2/c1-17-20-21(32-25(3,29-5)24(2,28-4)31-20)22(23(30-17)34-19-14-10-7-11-15-19)33-35(26,27)16-18-12-8-6-9-13-18/h6-15,17,20-23H,16H2,1-5H3/t17-,20-,21+,22+,23+,24?,25?/m0/s1.
What are the key properties of [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate?
[(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate has a molecular weight of 524.66 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] phenylmethanesulfonate is sourced from PubChem (CID 62707369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).