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

C20H30O9S — CID 139065150

IUPAC[(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@@H](C)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O9S/c1-12-8-10-14(11-9-12)30(21,22)29-17-16-15(13(2)26-18(17)23-5)27-19(3,24-6)20(4,25-7)28-16/h8-11,13,15-18H,1-7H3/t13-,15-,16+,17+,18+,19+,20+/m0/s1
InChIKeyVMYMYPBJZIAYDK-UNVHRYENSA-N
MW446.52 g/mol
LogP1.97
Rot. Bonds6

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

[(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate (PubChem CID 139065150) has the molecular formula C20H30O9S and a molecular weight of 446.52 g/mol. Its IUPAC name is [(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate
PubChem CID139065150
Molecular FormulaC20H30O9S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC Name[(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@@H](C)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H30O9S/c1-12-8-10-14(11-9-12)30(21,22)29-17-16-15(13(2)26-18(17)23-5)27-19(3,24-6)20(4,25-7)28-16/h8-11,13,15-18H,1-7H3/t13-,15-,16+,17+,18+,19+,20+/m0/s1
InChIKeyVMYMYPBJZIAYDK-UNVHRYENSA-N
XLogP1.97
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 270884
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate (CID 139065150) is [(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate is CO[C@@H]1O[C@@H](C)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate?
The InChIKey is VMYMYPBJZIAYDK-UNVHRYENSA-N. The full InChI is InChI=1S/C20H30O9S/c1-12-8-10-14(11-9-12)30(21,22)29-17-16-15(13(2)26-18(17)23-5)27-19(3,24-6)20(4,25-7)28-16/h8-11,13,15-18H,1-7H3/t13-,15-,16+,17+,18+,19+,20+/m0/s1.
What are the key properties of [(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate?
[(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate has a molecular weight of 446.52 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aS,5S,7R,8R,8aR)-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139065150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).