(4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one

C42H64O4Si2 — CID 11767630

IUPAC(4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one
SMILESCC[C@H](CC[C@H](OCc1ccccc1)[C@@H](C)[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H64O4Si2/c1-12-35(32-45-48(42(7,8)9,37-24-18-14-19-25-37)38-26-20-15-21-27-38)28-29-39(44-31-36-22-16-13-17-23-36)34(3)40(30-33(2)43)46-47(10,11)41(4,5)6/h13-27,34-35,39-40H,12,28-32H2,1-11H3/t34-,35-,39+,40+/m1/s1
InChIKeyDUJWZFDYTYQXGO-WXHPKRHJSA-N
MW689.14 g/mol
LogP9.96
Rot. Bonds18

About (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one

(4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one (PubChem CID 11767630) has the molecular formula C42H64O4Si2 and a molecular weight of 689.14 g/mol. Its IUPAC name is (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one.

Molecular Properties

Compound Name(4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one
PubChem CID11767630
Molecular FormulaC42H64O4Si2
Molecular Weight689.14 g/mol
Exact Mass688.43
IUPAC Name(4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one
SMILESCC[C@H](CC[C@H](OCc1ccccc1)[C@@H](C)[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H64O4Si2/c1-12-35(32-45-48(42(7,8)9,37-24-18-14-19-25-37)38-26-20-15-21-27-38)28-29-39(44-31-36-22-16-13-17-23-36)34(3)40(30-33(2)43)46-47(10,11)41(4,5)6/h13-27,34-35,39-40H,12,28-32H2,1-11H3/t34-,35-,39+,40+/m1/s1
InChIKeyDUJWZFDYTYQXGO-WXHPKRHJSA-N
XLogP9.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.14
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-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
ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 11342644
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-5-phenylmethoxypentanoic acid
CID 134943635
4,6,8-Trimethoxy-3,5,7-trimethyl-8-phenyloctan-2-one
CID 16758921
Ethyl 2-[5-benzyl-6-(2-phenylethyl)-4-phenylmethoxyoxan-2-yl]-2,2-difluoroacetate
CID 144525553
(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 10053900
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanal
CID 10674193
(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
methyl 2-[(2R,3S,4S,6S)-3-methyl-6-(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 10885293
(5S)-5-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]oxolan-2-one
CID 10918143
(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 (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one?
The IUPAC name of (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one (CID 11767630) is (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one.
What is the SMILES notation for (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one?
The canonical SMILES for (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one is CC[C@H](CC[C@H](OCc1ccccc1)[C@@H](C)[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one?
The InChIKey is DUJWZFDYTYQXGO-WXHPKRHJSA-N. The full InChI is InChI=1S/C42H64O4Si2/c1-12-35(32-45-48(42(7,8)9,37-24-18-14-19-25-37)38-26-20-15-21-27-38)28-29-39(44-31-36-22-16-13-17-23-36)34(3)40(30-33(2)43)46-47(10,11)41(4,5)6/h13-27,34-35,39-40H,12,28-32H2,1-11H3/t34-,35-,39+,40+/m1/s1.
What are the key properties of (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one?
(4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one has a molecular weight of 689.14 g/mol, XLogP of 9.96, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-6-phenylmethoxyundecan-2-one is sourced from PubChem (CID 11767630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).