[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate

C22H20O10S — CID 101172944

IUPAC[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
SMILESCS(=O)(=O)OC1[C@H]2OC3OC([C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O3
InChIInChI=1S/C22H20O10S/c1-33(25,26)32-19-17-14(27-20(23)12-8-4-2-5-9-12)16-15(18(19)31-22(29-16)30-17)28-21(24)13-10-6-3-7-11-13/h2-11,14-19,22H,1H3/t14-,15-,16?,17-,18+,19?,22?/m0/s1
InChIKeyLNVYRNORQMXGFA-ZJOSVBBISA-N
MW476.46 g/mol
LogP1.26
Rot. Bonds6

About [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate

[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate (PubChem CID 101172944) has the molecular formula C22H20O10S and a molecular weight of 476.46 g/mol. Its IUPAC name is [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
PubChem CID101172944
Molecular FormulaC22H20O10S
Molecular Weight476.46 g/mol
Exact Mass476.08
IUPAC Name[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
SMILESCS(=O)(=O)OC1[C@H]2OC3OC([C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O3
InChIInChI=1S/C22H20O10S/c1-33(25,26)32-19-17-14(27-20(23)12-8-4-2-5-9-12)16-15(18(19)31-22(29-16)30-17)28-21(24)13-10-6-3-7-11-13/h2-11,14-19,22H,1H3/t14-,15-,16?,17-,18+,19?,22?/m0/s1
InChIKeyLNVYRNORQMXGFA-ZJOSVBBISA-N
XLogP1.26
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate with MolForge

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Related Compounds

[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate
CID 159037997
[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 146209562
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
CID 11070361
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(1R,3S,5S,6S,8S,10R,12R,13R)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-9-(trifluoromethylsulfonyloxy)-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 71313945
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The IUPAC name of [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate (CID 101172944) is [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate.
What is the SMILES notation for [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The canonical SMILES for [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate is CS(=O)(=O)OC1[C@H]2OC3OC([C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O3.
What is the InChIKey of [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The InChIKey is LNVYRNORQMXGFA-ZJOSVBBISA-N. The full InChI is InChI=1S/C22H20O10S/c1-33(25,26)32-19-17-14(27-20(23)12-8-4-2-5-9-12)16-15(18(19)31-22(29-16)30-17)28-21(24)13-10-6-3-7-11-13/h2-11,14-19,22H,1H3/t14-,15-,16?,17-,18+,19?,22?/m0/s1.
What are the key properties of [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate has a molecular weight of 476.46 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate is sourced from PubChem (CID 101172944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).