(E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol

C33H42O4SSi — CID 15953224

IUPAC(E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol
SMILESCO[C@H]1C[C@H](Sc2ccccc2)O[C@@H]([C@@H](/C=C(\C)CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C33H42O4SSi/c1-25(24-34)21-31(30-22-26(35-5)23-32(36-30)38-27-15-9-6-10-16-27)37-39(33(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-21,26,30-32,34H,22-24H2,1-5H3/b25-21+/t26-,30-,31-,32+/m1/s1
InChIKeyKMGRODVLYSXKAM-RTWDNYEKSA-N
MW562.85 g/mol
LogP6.18
Rot. Bonds10

About (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol

(E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol (PubChem CID 15953224) has the molecular formula C33H42O4SSi and a molecular weight of 562.85 g/mol. Its IUPAC name is (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name(E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol
PubChem CID15953224
Molecular FormulaC33H42O4SSi
Molecular Weight562.85 g/mol
Exact Mass562.26
IUPAC Name(E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol
SMILESCO[C@H]1C[C@H](Sc2ccccc2)O[C@@H]([C@@H](/C=C(\C)CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C33H42O4SSi/c1-25(24-34)21-31(30-22-26(35-5)23-32(36-30)38-27-15-9-6-10-16-27)37-39(33(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-21,26,30-32,34H,22-24H2,1-5H3/b25-21+/t26-,30-,31-,32+/m1/s1
InChIKeyKMGRODVLYSXKAM-RTWDNYEKSA-N
XLogP6.18
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.85
LogP ≤ 56.18
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'}

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Related Compounds

PhS(-2d)[TBDMS(-3)][TBDPS(-6)]Glc1F4Me
CID 134936699
phenyl 6-O-(tert-butyldiphenylsilyl)-1-thio-beta-D-glucopyranoside
CID 14991429
TBDPS(-6)Gal2Ac(b)-SPh
CID 101272642
TBDMS(-3)[TBDPS(-6)]Man4Me(a)-SPh
CID 134876225
(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
CID 138982694
(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139261170
(2R,3S,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 15384129
3-(benzenesulfonyl)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]butan-2-ol
CID 175251567
(E,1S)-1-[(2R,3S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-en-1-ol
CID 10030719
(2R,3S,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxane-3,4,5-triol
CID 10673293
(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-triene-5,7-diol
CID 10865847
(1S,3R,4S,5S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-5-oxo-3-phenylsulfanyl-2-oxa-5lambda4-thiabicyclo[2.2.2]octan-7-ol
CID 10951500

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol?
The IUPAC name of (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol (CID 15953224) is (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol.
What is the SMILES notation for (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol?
The canonical SMILES for (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol is CO[C@H]1C[C@H](Sc2ccccc2)O[C@@H]([C@@H](/C=C(\C)CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol?
The InChIKey is KMGRODVLYSXKAM-RTWDNYEKSA-N. The full InChI is InChI=1S/C33H42O4SSi/c1-25(24-34)21-31(30-22-26(35-5)23-32(36-30)38-27-15-9-6-10-16-27)37-39(33(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-21,26,30-32,34H,22-24H2,1-5H3/b25-21+/t26-,30-,31-,32+/m1/s1.
What are the key properties of (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol?
(E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol has a molecular weight of 562.85 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(2R,4R,6S)-4-methoxy-6-phenylsulfanyloxan-2-yl]-2-methylbut-2-en-1-ol is sourced from PubChem (CID 15953224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).