methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate

C27H46O6Si — CID 11755496

IUPACmethyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate
SMILESC=C[C@@H](C[C@@H](C)COCc1ccccc1)[C@H](O)[C@@H](OC)[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46O6Si/c1-10-22(16-20(2)18-32-19-21-14-12-11-13-15-21)25(29)26(31-7)23(17-24(28)30-6)33-34(8,9)27(3,4)5/h10-15,20,22-23,25-26,29H,1,16-19H2,2-9H3/t20-,22+,23-,25+,26+/m1/s1
InChIKeyPKEAYEMMKXATBE-PTMODEPLSA-N
MW494.75 g/mol
LogP5.36
Rot. Bonds15

About methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate

methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate (PubChem CID 11755496) has the molecular formula C27H46O6Si and a molecular weight of 494.75 g/mol. Its IUPAC name is methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate.

Molecular Properties

Compound Namemethyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate
PubChem CID11755496
Molecular FormulaC27H46O6Si
Molecular Weight494.75 g/mol
Exact Mass494.31
IUPAC Namemethyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate
SMILESC=C[C@@H](C[C@@H](C)COCc1ccccc1)[C@H](O)[C@@H](OC)[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46O6Si/c1-10-22(16-20(2)18-32-19-21-14-12-11-13-15-21)25(29)26(31-7)23(17-24(28)30-6)33-34(8,9)27(3,4)5/h10-15,20,22-23,25-26,29H,1,16-19H2,2-9H3/t20-,22+,23-,25+,26+/m1/s1
InChIKeyPKEAYEMMKXATBE-PTMODEPLSA-N
XLogP5.36
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate with MolForge

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Related Compounds

methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol
CID 11763383
(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol
CID 102465386
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal
CID 154707554
(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
CID 67134578
(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol
CID 101258878

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate?
The IUPAC name of methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate (CID 11755496) is methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate.
What is the SMILES notation for methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate?
The canonical SMILES for methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate is C=C[C@@H](C[C@@H](C)COCc1ccccc1)[C@H](O)[C@@H](OC)[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate?
The InChIKey is PKEAYEMMKXATBE-PTMODEPLSA-N. The full InChI is InChI=1S/C27H46O6Si/c1-10-22(16-20(2)18-32-19-21-14-12-11-13-15-21)25(29)26(31-7)23(17-24(28)30-6)33-34(8,9)27(3,4)5/h10-15,20,22-23,25-26,29H,1,16-19H2,2-9H3/t20-,22+,23-,25+,26+/m1/s1.
What are the key properties of methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate?
methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate has a molecular weight of 494.75 g/mol, XLogP of 5.36, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate is sourced from PubChem (CID 11755496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).