(5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one

C31H48O5Si — CID 102245377

IUPAC(5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one
SMILESCC(C)(CO[Si](C)(C)C(C)(C)C)[C@H](C[C@H](O)CC(=O)CCOCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H48O5Si/c1-30(2,3)37(6,7)36-24-31(4,5)29(35-23-26-16-12-9-13-17-26)21-28(33)20-27(32)18-19-34-22-25-14-10-8-11-15-25/h8-17,28-29,33H,18-24H2,1-7H3/t28-,29+/m1/s1
InChIKeyOSARLRIFBDFDCS-WDYNHAJCSA-N
MW528.81 g/mol
LogP6.94
Rot. Bonds16

About (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one

(5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one (PubChem CID 102245377) has the molecular formula C31H48O5Si and a molecular weight of 528.81 g/mol. Its IUPAC name is (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one.

Molecular Properties

Compound Name(5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one
PubChem CID102245377
Molecular FormulaC31H48O5Si
Molecular Weight528.81 g/mol
Exact Mass528.33
IUPAC Name(5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one
SMILESCC(C)(CO[Si](C)(C)C(C)(C)C)[C@H](C[C@H](O)CC(=O)CCOCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H48O5Si/c1-30(2,3)37(6,7)36-24-31(4,5)29(35-23-26-16-12-9-13-17-26)21-28(33)20-27(32)18-19-34-22-25-14-10-8-11-15-25/h8-17,28-29,33H,18-24H2,1-7H3/t28-,29+/m1/s1
InChIKeyOSARLRIFBDFDCS-WDYNHAJCSA-N
XLogP6.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.81
LogP ≤ 56.94
H-Bond Donors ≤ 51
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 (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one with MolForge

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Related Compounds

2-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropan-2-yl]oxyacetic acid
CID 19350803
5,5,5-trichloro-4-phenylmethoxypentan-2-one
CID 23726238
phenyl (2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanoate
CID 10971723
benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-diethoxypropanoate
CID 68852687
benzyl 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylpentanoate
CID 156621112
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol
CID 101339691
(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol
CID 134970527
(4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one
CID 10917891
(2R,4R,8R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,10-bis[(4-methoxyphenyl)methoxy]-6-methylidene-1-phenylmethoxydodecan-4-ol
CID 51042320
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one?
The IUPAC name of (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one (CID 102245377) is (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one.
What is the SMILES notation for (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one?
The canonical SMILES for (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one is CC(C)(CO[Si](C)(C)C(C)(C)C)[C@H](C[C@H](O)CC(=O)CCOCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one?
The InChIKey is OSARLRIFBDFDCS-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H48O5Si/c1-30(2,3)37(6,7)36-24-31(4,5)29(35-23-26-16-12-9-13-17-26)21-28(33)20-27(32)18-19-34-22-25-14-10-8-11-15-25/h8-17,28-29,33H,18-24H2,1-7H3/t28-,29+/m1/s1.
What are the key properties of (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one?
(5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one has a molecular weight of 528.81 g/mol, XLogP of 6.94, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one is sourced from PubChem (CID 102245377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).