[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate

C21H22O10S2 — CID 102511250

IUPAC[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C3OC4O[C@@H]2C(O)[C@H](O4)[C@H]3OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H22O10S2/c1-11-3-7-13(8-4-11)32(23,24)30-19-16-15(22)17-20(18(19)29-21(27-16)28-17)31-33(25,26)14-9-5-12(2)6-10-14/h3-10,15-22H,1-2H3/t15?,16-,17+,18?,19-,20-,21?/m1/s1
InChIKeyTWYVISVHWNRKMU-YMQWCOLISA-N
MW498.53 g/mol
LogP0.99
Rot. Bonds6

About [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate

[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate (PubChem CID 102511250) has the molecular formula C21H22O10S2 and a molecular weight of 498.53 g/mol. Its IUPAC name is [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
PubChem CID102511250
Molecular FormulaC21H22O10S2
Molecular Weight498.53 g/mol
Exact Mass498.07
IUPAC Name[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C3OC4O[C@@H]2C(O)[C@H](O4)[C@H]3OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H22O10S2/c1-11-3-7-13(8-4-11)32(23,24)30-19-16-15(22)17-20(18(19)29-21(27-16)28-17)31-33(25,26)14-9-5-12(2)6-10-14/h3-10,15-22H,1-2H3/t15?,16-,17+,18?,19-,20-,21?/m1/s1
InChIKeyTWYVISVHWNRKMU-YMQWCOLISA-N
XLogP0.99
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 101371360
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 58419244
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] acetate
CID 171125597
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate (CID 102511250) is [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C3OC4O[C@@H]2C(O)[C@H](O4)[C@H]3OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is TWYVISVHWNRKMU-YMQWCOLISA-N. The full InChI is InChI=1S/C21H22O10S2/c1-11-3-7-13(8-4-11)32(23,24)30-19-16-15(22)17-20(18(19)29-21(27-16)28-17)31-33(25,26)14-9-5-12(2)6-10-14/h3-10,15-22H,1-2H3/t15?,16-,17+,18?,19-,20-,21?/m1/s1.
What are the key properties of [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate?
[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 498.53 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102511250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).