[(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid

C22H36O6SSi — CID 122224046

IUPAC[(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid
SMILESC=CC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H]1CS(=O)(=O)O
InChIInChI=1S/C22H36O6SSi/c1-7-11-19-18(16-29(23,24)25)21(26-14-17-12-9-8-10-13-17)20(28-19)15-27-30(5,6)22(2,3)4/h7-10,12-13,18-21H,1,11,14-16H2,2-6H3,(H,23,24,25)/t18-,19-,20+,21-/m0/s1
InChIKeyWNLFCHQLYWSGEN-BURNTYAHSA-N
MW456.68 g/mol
LogP4.44
Rot. Bonds10

About [(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid

[(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid (PubChem CID 122224046) has the molecular formula C22H36O6SSi and a molecular weight of 456.68 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid
PubChem CID122224046
Molecular FormulaC22H36O6SSi
Molecular Weight456.68 g/mol
Exact Mass456.20
IUPAC Name[(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid
SMILESC=CC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H]1CS(=O)(=O)O
InChIInChI=1S/C22H36O6SSi/c1-7-11-19-18(16-29(23,24)25)21(26-14-17-12-9-8-10-13-17)20(28-19)15-27-30(5,6)22(2,3)4/h7-10,12-13,18-21H,1,11,14-16H2,2-6H3,(H,23,24,25)/t18-,19-,20+,21-/m0/s1
InChIKeyWNLFCHQLYWSGEN-BURNTYAHSA-N
XLogP4.44
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.68
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[[(2R,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]methoxy]silane
CID 72723984
(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 58292429
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(3S,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 91067670
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
CID 10261037
(2S,3R,4R,5R)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-3-prop-2-enyloxolane
CID 166519075
tert-butyl-[[(3S,4S)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
CID 158326767
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 102125850
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 161407322
(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-amine
CID 10838227
tert-butyl-[[10,15,20,25,30,35-hexakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]-dimethylsilane
CID 14376888
(1R,2S,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methylamino)-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 44543169

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid (CID 122224046) is [(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid is C=CC[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H]1CS(=O)(=O)O.
What is the InChIKey of [(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid?
The InChIKey is WNLFCHQLYWSGEN-BURNTYAHSA-N. The full InChI is InChI=1S/C22H36O6SSi/c1-7-11-19-18(16-29(23,24)25)21(26-14-17-12-9-8-10-13-17)20(28-19)15-27-30(5,6)22(2,3)4/h7-10,12-13,18-21H,1,11,14-16H2,2-6H3,(H,23,24,25)/t18-,19-,20+,21-/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid?
[(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid has a molecular weight of 456.68 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-yl]methanesulfonic acid is sourced from PubChem (CID 122224046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).