(3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal

C46H78O8Si2 — CID 16732979

IUPAC(3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal
SMILESCOCO[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@H](CC=O)OC
InChIInChI=1S/C46H78O8Si2/c1-34(42(51-13)32-43(52-33-49-11)37(4)41(50-12)28-30-47)26-27-40(48)36(3)44(54-55(14,15)45(5,6)7)35(2)29-31-53-56(46(8,9)10,38-22-18-16-19-23-38)39-24-20-17-21-25-39/h16-25,30,34-37,41-44H,26-29,31-33H2,1-15H3/t34-,35+,36-,37+,41-,42-,43-,44+/m0/s1
InChIKeyLYUQIUQIFCBZIS-DRHXOHHZSA-N
MW815.29 g/mol
LogP9.24
Rot. Bonds26

About (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal

(3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal (PubChem CID 16732979) has the molecular formula C46H78O8Si2 and a molecular weight of 815.29 g/mol. Its IUPAC name is (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal.

Molecular Properties

Compound Name(3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal
PubChem CID16732979
Molecular FormulaC46H78O8Si2
Molecular Weight815.29 g/mol
Exact Mass814.52
IUPAC Name(3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal
SMILESCOCO[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@H](CC=O)OC
InChIInChI=1S/C46H78O8Si2/c1-34(42(51-13)32-43(52-33-49-11)37(4)41(50-12)28-30-47)26-27-40(48)36(3)44(54-55(14,15)45(5,6)7)35(2)29-31-53-56(46(8,9)10,38-22-18-16-19-23-38)39-24-20-17-21-25-39/h16-25,30,34-37,41-44H,26-29,31-33H2,1-15H3/t34-,35+,36-,37+,41-,42-,43-,44+/m0/s1
InChIKeyLYUQIUQIFCBZIS-DRHXOHHZSA-N
XLogP9.24
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.29
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal with MolForge

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 11420340
(3R,4R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-triethylsilyloxyhexanal
CID 11179531
(3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)-3-methylpentan-1-ol
CID 11742663
tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-10-[(2R,3R)-3-methyl-1-phenylmethoxyhex-5-en-2-yl]oxyundec-10-enoxy]-diphenylsilane
CID 24938592
tert-butyl-[(5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)non-8-enoxy]-diphenylsilane
CID 24938591
(10R,16R,20R,21S,22R,24E)-20-[(2R,3S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,7,9-trimethyl-6-oxoundecyl]-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione
CID 10986094
(E,4R,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2,5,7-trimethyloct-2-en-1-ol
CID 57387274
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2,4-dimethylpentanoate
CID 11134524
(3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol
CID 11170583
7-[tert-butyl(dimethyl)silyl]oxy-9-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxynonanal
CID 11388220
[(3S,6S,7R,13S,14S,15R)-18-[tert-butyl(diphenyl)silyl]oxy-14-(methoxymethoxy)-3,7,13,15-tetramethyl-10-oxooctadec-1-en-6-yl] 4-nitrobenzoate
CID 134878906
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal?
The IUPAC name of (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal (CID 16732979) is (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal.
What is the SMILES notation for (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal?
The canonical SMILES for (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal is COCO[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@H](CC=O)OC.
What is the InChIKey of (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal?
The InChIKey is LYUQIUQIFCBZIS-DRHXOHHZSA-N. The full InChI is InChI=1S/C46H78O8Si2/c1-34(42(51-13)32-43(52-33-49-11)37(4)41(50-12)28-30-47)26-27-40(48)36(3)44(54-55(14,15)45(5,6)7)35(2)29-31-53-56(46(8,9)10,38-22-18-16-19-23-38)39-24-20-17-21-25-39/h16-25,30,34-37,41-44H,26-29,31-33H2,1-15H3/t34-,35+,36-,37+,41-,42-,43-,44+/m0/s1.
What are the key properties of (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal?
(3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal has a molecular weight of 815.29 g/mol, XLogP of 9.24, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,7S,8S,12R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-16-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethoxy-5-(methoxymethoxy)-4,8,12,14-tetramethyl-11-oxohexadecanal is sourced from PubChem (CID 16732979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).