(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one

C46H90O5Si3 — CID 10676830

IUPAC(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one
SMILESCC[Si](CC)(CC)O[C@@H]([C@H](C)CCCOCc1ccccc1)[C@@H](C)CCC(=O)CC[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C46H90O5Si3/c1-16-53(17-2,18-3)50-44(34-29-38(7)36-49-52(14,15)46(11,12)13)39(8)30-32-43(47)33-31-41(10)45(51-54(19-4,20-5)21-6)40(9)26-25-35-48-37-42-27-23-22-24-28-42/h22-24,27-28,38-41,44-45H,16-21,25-26,29-37H2,1-15H3/t38-,39+,40+,41-,44-,45-/m0/s1
InChIKeyJQGNNGSQJOCAMA-CVXPFTOQSA-N
MW807.48 g/mol
LogP14.24
Rot. Bonds31

About (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one

(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one (PubChem CID 10676830) has the molecular formula C46H90O5Si3 and a molecular weight of 807.48 g/mol. Its IUPAC name is (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one.

Molecular Properties

Compound Name(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one
PubChem CID10676830
Molecular FormulaC46H90O5Si3
Molecular Weight807.48 g/mol
Exact Mass806.61
IUPAC Name(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one
SMILESCC[Si](CC)(CC)O[C@@H]([C@H](C)CCCOCc1ccccc1)[C@@H](C)CCC(=O)CC[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C46H90O5Si3/c1-16-53(17-2,18-3)50-44(34-29-38(7)36-49-52(14,15)46(11,12)13)39(8)30-32-43(47)33-31-41(10)45(51-54(19-4,20-5)21-6)40(9)26-25-35-48-37-42-27-23-22-24-28-42/h22-24,27-28,38-41,44-45H,16-21,25-26,29-37H2,1-15H3/t38-,39+,40+,41-,44-,45-/m0/s1
InChIKeyJQGNNGSQJOCAMA-CVXPFTOQSA-N
XLogP14.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.48
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one with MolForge

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Related Compounds

(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 14610785
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
(7R,9R)-9-methyl-10-phenylmethoxy-7-triethylsilyloxydec-1-en-3-one
CID 46176723
5-(Benzyloxy)-5-oxopentyl 2-butyloctanoate
CID 172558878
4,6,8-Trimethoxy-3,5,7-trimethyl-8-phenyloctan-2-one
CID 16758921
Methyl 5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoate
CID 68872304
methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoate
CID 68872306
(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 10053900
(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadeca-7,10-diyn-9-one
CID 10724041
methyl 2-[(2R,3S,4S,6S)-3-methyl-6-(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 10885293
(E,4S,5R,7S)-10-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-7-phenylmethoxydec-8-en-1-yn-3-one
CID 10917002
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-6-triethylsilyloxyoctan-2-one
CID 10962064

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one?
The IUPAC name of (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one (CID 10676830) is (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one.
What is the SMILES notation for (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one?
The canonical SMILES for (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one is CC[Si](CC)(CC)O[C@@H]([C@H](C)CCCOCc1ccccc1)[C@@H](C)CCC(=O)CC[C@@H](C)[C@H](CC[C@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one?
The InChIKey is JQGNNGSQJOCAMA-CVXPFTOQSA-N. The full InChI is InChI=1S/C46H90O5Si3/c1-16-53(17-2,18-3)50-44(34-29-38(7)36-49-52(14,15)46(11,12)13)39(8)30-32-43(47)33-31-41(10)45(51-54(19-4,20-5)21-6)40(9)26-25-35-48-37-42-27-23-22-24-28-42/h22-24,27-28,38-41,44-45H,16-21,25-26,29-37H2,1-15H3/t38-,39+,40+,41-,44-,45-/m0/s1.
What are the key properties of (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one?
(2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one has a molecular weight of 807.48 g/mol, XLogP of 14.24, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R,12S,13S,14R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6,12,14-tetramethyl-17-phenylmethoxy-5,13-bis(triethylsilyloxy)heptadecan-9-one is sourced from PubChem (CID 10676830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).