methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate

C75H102O16SSi — CID 87214247

IUPACmethyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate
SMILESC=C1C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC(C)=O)C2(C)C)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCOCc3ccccc3)C/C(=C\C(=O)OC)C2=O)C1
InChIInChI=1S/C75H102O16SSi/c1-51-39-58(37-38-72(10,11)75(83-17)69(79)56(42-67(77)81-15)41-59(90-75)44-65(85-49-55-33-35-57(80-14)36-34-55)52(2)86-50-84-48-54-27-21-18-22-28-54)88-62(40-51)47-74(82-16)73(12,13)66(87-53(3)76)45-60(89-74)43-61(46-68(78)92-70(4,5)6)91-93(71(7,8)9,63-29-23-19-24-30-63)64-31-25-20-26-32-64/h18-38,42,52,58-62,65-66H,1,39-41,43-50H2,2-17H3/b38-37+,56-42+/t52-,58+,59+,60-,61-,62+,65-,66+,74+,75-/m1/s1
InChIKeyRVOYBLGAXQBFIP-OMRSQAFGSA-N
MW1319.78 g/mol
LogP13.30
Rot. Bonds29

About methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate

methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate (PubChem CID 87214247) has the molecular formula C75H102O16SSi and a molecular weight of 1319.78 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate
PubChem CID87214247
Molecular FormulaC75H102O16SSi
Molecular Weight1319.78 g/mol
Exact Mass1318.67
IUPAC Namemethyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate
SMILESC=C1C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC(C)=O)C2(C)C)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCOCc3ccccc3)C/C(=C\C(=O)OC)C2=O)C1
InChIInChI=1S/C75H102O16SSi/c1-51-39-58(37-38-72(10,11)75(83-17)69(79)56(42-67(77)81-15)41-59(90-75)44-65(85-49-55-33-35-57(80-14)36-34-55)52(2)86-50-84-48-54-27-21-18-22-28-54)88-62(40-51)47-74(82-16)73(12,13)66(87-53(3)76)45-60(89-74)43-61(46-68(78)92-70(4,5)6)91-93(71(7,8)9,63-29-23-19-24-30-63)64-31-25-20-26-32-64/h18-38,42,52,58-62,65-66H,1,39-41,43-50H2,2-17H3/b38-37+,56-42+/t52-,58+,59+,60-,61-,62+,65-,66+,74+,75-/m1/s1
InChIKeyRVOYBLGAXQBFIP-OMRSQAFGSA-N
XLogP13.30
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.78
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate (CID 87214247) is methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate is C=C1C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OC(C)=O)C2(C)C)O[C@@H](/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCOCc3ccccc3)C/C(=C\C(=O)OC)C2=O)C1.
What is the InChIKey of methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate?
The InChIKey is RVOYBLGAXQBFIP-OMRSQAFGSA-N. The full InChI is InChI=1S/C75H102O16SSi/c1-51-39-58(37-38-72(10,11)75(83-17)69(79)56(42-67(77)81-15)41-59(90-75)44-65(85-49-55-33-35-57(80-14)36-34-55)52(2)86-50-84-48-54-27-21-18-22-28-54)88-62(40-51)47-74(82-16)73(12,13)66(87-53(3)76)45-60(89-74)43-61(46-68(78)92-70(4,5)6)91-93(71(7,8)9,63-29-23-19-24-30-63)64-31-25-20-26-32-64/h18-38,42,52,58-62,65-66H,1,39-41,43-50H2,2-17H3/b38-37+,56-42+/t52-,58+,59+,60-,61-,62+,65-,66+,74+,75-/m1/s1.
What are the key properties of methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate?
methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate has a molecular weight of 1319.78 g/mol, XLogP of 13.30, 29 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3-oxooxan-4-ylidene]acetate is sourced from PubChem (CID 87214247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).