[(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane

C45H78O5SSi2 — CID 23727958

IUPAC[(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane
SMILESC/C(=C\CC[C@@H](C)CCC(OCc1ccccc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C)CC(C[C@@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C45H78O5SSi2/c1-36(28-29-43(48-35-40-24-17-15-18-25-40)39(4)30-31-49-52(11,12)44(5,6)7)22-21-23-37(2)32-42(51(46,47)41-26-19-16-20-27-41)33-38(3)34-50-53(13,14)45(8,9)10/h15-20,23-27,36,38-39,42-43H,21-22,28-35H2,1-14H3/b37-23+/t36-,38-,39-,42?,43?/m1/s1
InChIKeyRCYJFABUNWNZFC-SVWMLZAVSA-N
MW787.35 g/mol
LogP13.04
Rot. Bonds23

About [(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane

[(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane (PubChem CID 23727958) has the molecular formula C45H78O5SSi2 and a molecular weight of 787.35 g/mol. Its IUPAC name is [(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane
PubChem CID23727958
Molecular FormulaC45H78O5SSi2
Molecular Weight787.35 g/mol
Exact Mass786.51
IUPAC Name[(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane
SMILESC/C(=C\CC[C@@H](C)CCC(OCc1ccccc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C)CC(C[C@@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C45H78O5SSi2/c1-36(28-29-43(48-35-40-24-17-15-18-25-40)39(4)30-31-49-52(11,12)44(5,6)7)22-21-23-37(2)32-42(51(46,47)41-26-19-16-20-27-41)33-38(3)34-50-53(13,14)45(8,9)10/h15-20,23-27,36,38-39,42-43H,21-22,28-35H2,1-14H3/b37-23+/t36-,38-,39-,42?,43?/m1/s1
InChIKeyRCYJFABUNWNZFC-SVWMLZAVSA-N
XLogP13.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.35
LogP ≤ 513.04
H-Bond Donors ≤ 50
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

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[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
1-methyl-4-[(2R)-2-phenylmethoxypentyl]sulfonylbenzene
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[2-(Benzenesulfonyl)-1-methoxyethyl]benzene
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2-(Benzenesulfonyl)-6-phenyloxane
CID 14120572
[(2R,3R)-2-(benzenesulfonyl)-3-(phenylmethoxymethyl)oxiran-2-yl]-trimethylsilane
CID 14385187
4-(Benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron
CID 73090291
Tert-butyl-dimethyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]silane
CID 73112372
(2S,3R)-3-(benzenesulfonyl)-2-phenyloxane
CID 102080205
(9E,13E)-8-((4R,5S)-4,5-dimethyl-6-methylene-5-((phenylsulfonyl)methyl)cyclohex-1-en-1-yl)-2,2,10,14,17,17,18,18-octamethyl-5,7,16-trioxa-2,17-disilanonadeca-9,13-diene
CID 133083318
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844652

Frequently Asked Questions

What is the IUPAC name of [(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane (CID 23727958) is [(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane is C/C(=C\CC[C@@H](C)CCC(OCc1ccccc1)[C@H](C)CCO[Si](C)(C)C(C)(C)C)CC(C[C@@H](C)CO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane?
The InChIKey is RCYJFABUNWNZFC-SVWMLZAVSA-N. The full InChI is InChI=1S/C45H78O5SSi2/c1-36(28-29-43(48-35-40-24-17-15-18-25-40)39(4)30-31-49-52(11,12)44(5,6)7)22-21-23-37(2)32-42(51(46,47)41-26-19-16-20-27-41)33-38(3)34-50-53(13,14)45(8,9)10/h15-20,23-27,36,38-39,42-43H,21-22,28-35H2,1-14H3/b37-23+/t36-,38-,39-,42?,43?/m1/s1.
What are the key properties of [(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane?
[(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 787.35 g/mol, XLogP of 13.04, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,10R,14R)-4-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-2,6,10,14-tetramethyl-13-phenylmethoxyhexadec-6-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 23727958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).