methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate

C40H72O9Si2 — CID 11239644

IUPACmethyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]([C@H](C)[C@@H](/C=C(\C)C[C@@H](COCc2ccc(OC)cc2)O[Si](C)(C)C(C)(C)C)OC)O1
InChIInChI=1S/C40H72O9Si2/c1-28(22-33(48-50(14,15)38(4,5)6)27-46-26-31-18-20-32(42-10)21-19-31)23-34(43-11)29(2)37-30(3)35(49-51(16,17)39(7,8)9)24-40(45-13,47-37)25-36(41)44-12/h18-21,23,29-30,33-35,37H,22,24-27H2,1-17H3/b28-23+/t29-,30-,33+,34-,35+,37+,40+/m1/s1
InChIKeyOHUIMOMNFKZLKN-DNPHJYGFSA-N
MW753.18 g/mol
LogP9.31
Rot. Bonds18

About methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate

methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate (PubChem CID 11239644) has the molecular formula C40H72O9Si2 and a molecular weight of 753.18 g/mol. Its IUPAC name is methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate
PubChem CID11239644
Molecular FormulaC40H72O9Si2
Molecular Weight753.18 g/mol
Exact Mass752.47
IUPAC Namemethyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]([C@H](C)[C@@H](/C=C(\C)C[C@@H](COCc2ccc(OC)cc2)O[Si](C)(C)C(C)(C)C)OC)O1
InChIInChI=1S/C40H72O9Si2/c1-28(22-33(48-50(14,15)38(4,5)6)27-46-26-31-18-20-32(42-10)21-19-31)23-34(43-11)29(2)37-30(3)35(49-51(16,17)39(7,8)9)24-40(45-13,47-37)25-36(41)44-12/h18-21,23,29-30,33-35,37H,22,24-27H2,1-17H3/b28-23+/t29-,30-,33+,34-,35+,37+,40+/m1/s1
InChIKeyOHUIMOMNFKZLKN-DNPHJYGFSA-N
XLogP9.31
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.18
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate with MolForge

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Related Compounds

(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-6-methyloct-6-enoate
CID 16732375
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(4S,7E,10R)-4-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-10-methylundeca-1,7-dien-6-one
CID 134843160
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
CID 101211129
[(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 59051507
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
tert-butyl-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 11393604

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate (CID 11239644) is methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate is COC(=O)C[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]([C@H](C)[C@@H](/C=C(\C)C[C@@H](COCc2ccc(OC)cc2)O[Si](C)(C)C(C)(C)C)OC)O1.
What is the InChIKey of methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate?
The InChIKey is OHUIMOMNFKZLKN-DNPHJYGFSA-N. The full InChI is InChI=1S/C40H72O9Si2/c1-28(22-33(48-50(14,15)38(4,5)6)27-46-26-31-18-20-32(42-10)21-19-31)23-34(43-11)29(2)37-30(3)35(49-51(16,17)39(7,8)9)24-40(45-13,47-37)25-36(41)44-12/h18-21,23,29-30,33-35,37H,22,24-27H2,1-17H3/b28-23+/t29-,30-,33+,34-,35+,37+,40+/m1/s1.
What are the key properties of methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate?
methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate has a molecular weight of 753.18 g/mol, XLogP of 9.31, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-8-[(4-methoxyphenyl)methoxy]-5-methyloct-4-en-2-yl]-2-methoxy-5-methyloxan-2-yl]acetate is sourced from PubChem (CID 11239644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).