methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate

C40H70O7Si — CID 11657669

IUPACmethyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OC)CC[C@@H]1C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)COCc1ccccc1
InChIInChI=1S/C40H70O7Si/c1-14-32(39(43)44-11)34-22-21-27(4)37(46-34)30(7)35(41)29(6)36(42)33(15-2)38(47-48(12,13)40(8,9)10)28(5)23-26(3)24-45-25-31-19-17-16-18-20-31/h16-20,26-30,32-35,37-38,41H,14-15,21-25H2,1-13H3/t26-,27+,28+,29+,30+,32-,33+,34-,35-,37-,38+/m1/s1
InChIKeyDTBUNYRGEYPPBR-WWDXLCRISA-N
MW691.08 g/mol
LogP8.87
Rot. Bonds19

About methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate

methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate (PubChem CID 11657669) has the molecular formula C40H70O7Si and a molecular weight of 691.08 g/mol. Its IUPAC name is methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate
PubChem CID11657669
Molecular FormulaC40H70O7Si
Molecular Weight691.08 g/mol
Exact Mass690.49
IUPAC Namemethyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OC)CC[C@@H]1C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)COCc1ccccc1
InChIInChI=1S/C40H70O7Si/c1-14-32(39(43)44-11)34-22-21-27(4)37(46-34)30(7)35(41)29(6)36(42)33(15-2)38(47-48(12,13)40(8,9)10)28(5)23-26(3)24-45-25-31-19-17-16-18-20-31/h16-20,26-30,32-35,37-38,41H,14-15,21-25H2,1-13H3/t26-,27+,28+,29+,30+,32-,33+,34-,35-,37-,38+/m1/s1
InChIKeyDTBUNYRGEYPPBR-WWDXLCRISA-N
XLogP8.87
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.08
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate with MolForge

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Related Compounds

methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate
CID 54752529
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
methyl 2-bromo-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S)-4-methyl-3,5-bis(phenylmethoxy)pentan-2-yl]oxan-2-yl]propanoate
CID 25188969
methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate
CID 11755496
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
tert-butyl-[(E,2S,5S,8R)-2-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]-8-methyl-9-phenylmethoxynon-3-en-5-yl]oxy-dimethylsilane
CID 11016757
[(2R,3S)-2-[(2S,5R)-5-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxolan-2-yl]hexan-3-yl] (2R)-2-[(2R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]hexan-2-yl]oxolan-2-yl]butanoate
CID 56933728
tert-butyl-[(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylmethoxypentan-3-yl]oxy-dimethylsilane
CID 11080355
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate?
The IUPAC name of methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate (CID 11657669) is methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate.
What is the SMILES notation for methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate?
The canonical SMILES for methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate is CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OC)CC[C@@H]1C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)COCc1ccccc1.
What is the InChIKey of methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate?
The InChIKey is DTBUNYRGEYPPBR-WWDXLCRISA-N. The full InChI is InChI=1S/C40H70O7Si/c1-14-32(39(43)44-11)34-22-21-27(4)37(46-34)30(7)35(41)29(6)36(42)33(15-2)38(47-48(12,13)40(8,9)10)28(5)23-26(3)24-45-25-31-19-17-16-18-20-31/h16-20,26-30,32-35,37-38,41H,14-15,21-25H2,1-13H3/t26-,27+,28+,29+,30+,32-,33+,34-,35-,37-,38+/m1/s1.
What are the key properties of methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate?
methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate has a molecular weight of 691.08 g/mol, XLogP of 8.87, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate is sourced from PubChem (CID 11657669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).