[(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate

C37H52O9S — CID 138975871

IUPAC[(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2OC(C)(C)O[C@@H](C[C@H]3CC[C@@](C)([C@H]4CC[C@@](C)([C@@H](C)OC(=O)c5ccccc5)O4)O3)[C@@H]2C)cc1
InChIInChI=1S/C37H52O9S/c1-24-14-16-30(17-15-24)47(39,40)41-23-25(2)33-26(3)31(44-35(5,6)46-33)22-29-18-20-37(8,43-29)32-19-21-36(7,45-32)27(4)42-34(38)28-12-10-9-11-13-28/h9-17,25-27,29,31-33H,18-23H2,1-8H3/t25-,26+,27-,29-,31+,32-,33-,36+,37+/m1/s1
InChIKeySQHORZQUWZGBEP-SIGOSRQUSA-N
MW672.88 g/mol
LogP7.00
Rot. Bonds11

About [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate

[(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate (PubChem CID 138975871) has the molecular formula C37H52O9S and a molecular weight of 672.88 g/mol. Its IUPAC name is [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate
PubChem CID138975871
Molecular FormulaC37H52O9S
Molecular Weight672.88 g/mol
Exact Mass672.33
IUPAC Name[(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2OC(C)(C)O[C@@H](C[C@H]3CC[C@@](C)([C@H]4CC[C@@](C)([C@@H](C)OC(=O)c5ccccc5)O4)O3)[C@@H]2C)cc1
InChIInChI=1S/C37H52O9S/c1-24-14-16-30(17-15-24)47(39,40)41-23-25(2)33-26(3)31(44-35(5,6)46-33)22-29-18-20-37(8,43-29)32-19-21-36(7,45-32)27(4)42-34(38)28-12-10-9-11-13-28/h9-17,25-27,29,31-33H,18-23H2,1-8H3/t25-,26+,27-,29-,31+,32-,33-,36+,37+/m1/s1
InChIKeySQHORZQUWZGBEP-SIGOSRQUSA-N
XLogP7.00
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate?
The IUPAC name of [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate (CID 138975871) is [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate.
What is the SMILES notation for [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate?
The canonical SMILES for [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate is Cc1ccc(S(=O)(=O)OC[C@@H](C)[C@H]2OC(C)(C)O[C@@H](C[C@H]3CC[C@@](C)([C@H]4CC[C@@](C)([C@@H](C)OC(=O)c5ccccc5)O4)O3)[C@@H]2C)cc1.
What is the InChIKey of [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate?
The InChIKey is SQHORZQUWZGBEP-SIGOSRQUSA-N. The full InChI is InChI=1S/C37H52O9S/c1-24-14-16-30(17-15-24)47(39,40)41-23-25(2)33-26(3)31(44-35(5,6)46-33)22-29-18-20-37(8,43-29)32-19-21-36(7,45-32)27(4)42-34(38)28-12-10-9-11-13-28/h9-17,25-27,29,31-33H,18-23H2,1-8H3/t25-,26+,27-,29-,31+,32-,33-,36+,37+/m1/s1.
What are the key properties of [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate?
[(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate has a molecular weight of 672.88 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,5R)-2-methyl-5-[(2S,5R)-2-methyl-5-[[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-(4-methylphenyl)sulfonyloxypropan-2-yl]-1,3-dioxan-4-yl]methyl]oxolan-2-yl]oxolan-2-yl]ethyl] benzoate is sourced from PubChem (CID 138975871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).