[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate

C22H24O8S — CID 11070361

IUPAC[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
SMILESCS(=O)(=O)OC1[C@H]2OC3OC([C@@H](OCc4ccccc4)[C@H]1O3)[C@@H]2OCc1ccccc1
InChIInChI=1S/C22H24O8S/c1-31(23,24)30-21-19-16(25-12-14-8-4-2-5-9-14)18-17(20(21)29-22(27-18)28-19)26-13-15-10-6-3-7-11-15/h2-11,16-22H,12-13H2,1H3/t16-,17+,18?,19-,20+,21?,22?
InChIKeyVQQSJLMGPRGANH-IIYYHEFNSA-N
MW448.49 g/mol
LogP1.98
Rot. Bonds8

About [(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate

[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate (PubChem CID 11070361) has the molecular formula C22H24O8S and a molecular weight of 448.49 g/mol. Its IUPAC name is [(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
PubChem CID11070361
Molecular FormulaC22H24O8S
Molecular Weight448.49 g/mol
Exact Mass448.12
IUPAC Name[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
SMILESCS(=O)(=O)OC1[C@H]2OC3OC([C@@H](OCc4ccccc4)[C@H]1O3)[C@@H]2OCc1ccccc1
InChIInChI=1S/C22H24O8S/c1-31(23,24)30-21-19-16(25-12-14-8-4-2-5-9-14)18-17(20(21)29-22(27-18)28-19)26-13-15-10-6-3-7-11-15/h2-11,16-22H,12-13H2,1H3/t16-,17+,18?,19-,20+,21?,22?
InChIKeyVQQSJLMGPRGANH-IIYYHEFNSA-N
XLogP1.98
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 101371356
[(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
[(2S,4aR,6R,7R,8S,8aR)-7-methylsulfonyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 99642580
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)oxolan-2-ol
CID 97267896
[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 101172944
(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate
CID 171853579
[(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate
CID 71818197
[(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
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(2R,3S,4R,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] methanesulfonate
CID 125029876
tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane
CID 57343236
[(5R)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohex-2-en-1-yl] methanesulfonate
CID 135042605

Frequently Asked Questions

What is the IUPAC name of [(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate?
The IUPAC name of [(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate (CID 11070361) is [(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate.
What is the SMILES notation for [(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate?
The canonical SMILES for [(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate is CS(=O)(=O)OC1[C@H]2OC3OC([C@@H](OCc4ccccc4)[C@H]1O3)[C@@H]2OCc1ccccc1.
What is the InChIKey of [(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate?
The InChIKey is VQQSJLMGPRGANH-IIYYHEFNSA-N. The full InChI is InChI=1S/C22H24O8S/c1-31(23,24)30-21-19-16(25-12-14-8-4-2-5-9-14)18-17(20(21)29-22(27-18)28-19)26-13-15-10-6-3-7-11-15/h2-11,16-22H,12-13H2,1H3/t16-,17+,18?,19-,20+,21?,22?.
What are the key properties of [(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate?
[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate has a molecular weight of 448.49 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate is sourced from PubChem (CID 11070361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).