methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate

C39H62O7Si2 — CID 122377861

IUPACmethyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CCC[C@@H](C[C@@H](C[C@@H](C[C@@H](O)[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C39H62O7Si2/c1-29(28-40)36(41)26-33(45-47(9,10)38(2,3)4)25-32(24-30-18-17-19-31(44-30)27-37(42)43-8)46-48(39(5,6)7,34-20-13-11-14-21-34)35-22-15-12-16-23-35/h11-16,20-23,28-33,36,41H,17-19,24-27H2,1-10H3/t29-,30-,31+,32-,33-,36+/m0/s1
InChIKeyBWTYCCCFOJPWEU-PSYSQCJSSA-N
MW699.09 g/mol
LogP7.19
Rot. Bonds16

About methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate

methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate (PubChem CID 122377861) has the molecular formula C39H62O7Si2 and a molecular weight of 699.09 g/mol. Its IUPAC name is methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate
PubChem CID122377861
Molecular FormulaC39H62O7Si2
Molecular Weight699.09 g/mol
Exact Mass698.40
IUPAC Namemethyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1CCC[C@@H](C[C@@H](C[C@@H](C[C@@H](O)[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C39H62O7Si2/c1-29(28-40)36(41)26-33(45-47(9,10)38(2,3)4)25-32(24-30-18-17-19-31(44-30)27-37(42)43-8)46-48(39(5,6)7,34-20-13-11-14-21-34)35-22-15-12-16-23-35/h11-16,20-23,28-33,36,41H,17-19,24-27H2,1-10H3/t29-,30-,31+,32-,33-,36+/m0/s1
InChIKeyBWTYCCCFOJPWEU-PSYSQCJSSA-N
XLogP7.19
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.09
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R,6S)-6-[(2R,4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-7-methyl-6-triethylsilyloxynon-8-enyl]oxan-2-yl]acetate
CID 132539539
methyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxobutanoate
CID 11303215
methyl 2-[(2R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]acetate
CID 15347120
methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
CID 161259126
prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate
CID 14669635
tert-butyl-[(2S)-1-[(2S,6R)-6-[(2S,4S)-2,4-dimethylhept-6-enyl]oxan-2-yl]-4-phenylmethoxybutan-2-yl]oxy-diphenylsilane;(3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-methylbutanal;ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 90961113
(2R)-2-[(2R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2-hydroxy-1-phenylethanone
CID 11799218
methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 134940435
tert-butyl-diphenyl-[(2S,4R)-1-[(4S)-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxypentan-2-yl]oxysilane
CID 134841074
tert-butyl-[1-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-3-iodo-5-(oxan-2-yloxy)pent-3-enoxy]-diphenylsilane
CID 139619866
(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propan-1-ol
CID 122220290
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate
CID 171567875

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate (CID 122377861) is methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate is COC(=O)C[C@H]1CCC[C@@H](C[C@@H](C[C@@H](C[C@@H](O)[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate?
The InChIKey is BWTYCCCFOJPWEU-PSYSQCJSSA-N. The full InChI is InChI=1S/C39H62O7Si2/c1-29(28-40)36(41)26-33(45-47(9,10)38(2,3)4)25-32(24-30-18-17-19-31(44-30)27-37(42)43-8)46-48(39(5,6)7,34-20-13-11-14-21-34)35-22-15-12-16-23-35/h11-16,20-23,28-33,36,41H,17-19,24-27H2,1-10H3/t29-,30-,31+,32-,33-,36+/m0/s1.
What are the key properties of methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate?
methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate has a molecular weight of 699.09 g/mol, XLogP of 7.19, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,6S)-6-[(2S,4R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methyl-8-oxooctyl]oxan-2-yl]acetate is sourced from PubChem (CID 122377861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).