(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol

C42H54O7SSi — CID 11308630

IUPAC(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol
SMILESCCS[C@]1(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C42H54O7SSi/c1-9-50-41(39(46-28-31-16-12-10-13-17-31)38(43)37(49-41)29-48-51(7,8)40(2,3)4)30-47-42(32-18-14-11-15-19-32,33-20-24-35(44-5)25-21-33)34-22-26-36(45-6)27-23-34/h10-27,37-39,43H,9,28-30H2,1-8H3/t37-,38-,39+,41+/m1/s1
InChIKeyHXUAQEXFEHZOIM-KSSIXINKSA-N
MW731.04 g/mol
LogP8.83
Rot. Bonds16

About (2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol

(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol (PubChem CID 11308630) has the molecular formula C42H54O7SSi and a molecular weight of 731.04 g/mol. Its IUPAC name is (2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol
PubChem CID11308630
Molecular FormulaC42H54O7SSi
Molecular Weight731.04 g/mol
Exact Mass730.34
IUPAC Name(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol
SMILESCCS[C@]1(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C42H54O7SSi/c1-9-50-41(39(46-28-31-16-12-10-13-17-31)38(43)37(49-41)29-48-51(7,8)40(2,3)4)30-47-42(32-18-14-11-15-19-32,33-20-24-35(44-5)25-21-33)34-22-26-36(45-6)27-23-34/h10-27,37-39,43H,9,28-30H2,1-8H3/t37-,38-,39+,41+/m1/s1
InChIKeyHXUAQEXFEHZOIM-KSSIXINKSA-N
XLogP8.83
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.04
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolane-2,4-diol
CID 69329004
(3R,4S,5R,6R)-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(trityloxymethyl)oxan-2-ol
CID 10897967
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 102125850
N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
CID 57370145
(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-ol
CID 11061674
[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(5-fluoropyrimidin-2-yl)oxolan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 175951331
[(2R,3S,4S,5S)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(4-chlorophenyl)methoxy]-5-methoxy-2-(methoxymethyl)oxolan-2-yl]methanol
CID 118644819
(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
(2R,3R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 173330090
(3S,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 91067670
(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 58292429
(2S,3R,4S,5R)-2-methoxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 102329501

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol?
The IUPAC name of (2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol (CID 11308630) is (2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol is CCS[C@]1(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol?
The InChIKey is HXUAQEXFEHZOIM-KSSIXINKSA-N. The full InChI is InChI=1S/C42H54O7SSi/c1-9-50-41(39(46-28-31-16-12-10-13-17-31)38(43)37(49-41)29-48-51(7,8)40(2,3)4)30-47-42(32-18-14-11-15-19-32,33-20-24-35(44-5)25-21-33)34-22-26-36(45-6)27-23-34/h10-27,37-39,43H,9,28-30H2,1-8H3/t37-,38-,39+,41+/m1/s1.
What are the key properties of (2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol?
(2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol has a molecular weight of 731.04 g/mol, XLogP of 8.83, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethylsulfanyl-4-phenylmethoxyoxolan-3-ol is sourced from PubChem (CID 11308630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).