[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate

C71H98O12SSi — CID 87214323

IUPAC[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] 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)C2=CCC[C@@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCOCc3ccccc3)O2)C1
InChIInChI=1S/C71H98O12SSi/c1-50-40-57(38-39-69(10,11)64-33-25-28-56(81-64)43-63(77-48-54-34-36-55(74-14)37-35-54)51(2)78-49-76-47-53-26-19-16-20-27-53)80-60(41-50)46-71(75-15)70(12,13)65(79-52(3)72)44-58(82-71)42-59(45-66(73)84-67(4,5)6)83-85(68(7,8)9,61-29-21-17-22-30-61)62-31-23-18-24-32-62/h16-24,26-27,29-39,51,56-60,63,65H,1,25,28,40-49H2,2-15H3/b39-38+/t51-,56+,57+,58-,59-,60+,63-,65+,71+/m1/s1
InChIKeyKNFOKSRHWSSFFF-MWHPZHPQSA-N
MW1203.71 g/mol
LogP14.56
Rot. Bonds27

About [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate

[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate (PubChem CID 87214323) has the molecular formula C71H98O12SSi and a molecular weight of 1203.71 g/mol. Its IUPAC name is [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate
PubChem CID87214323
Molecular FormulaC71H98O12SSi
Molecular Weight1203.71 g/mol
Exact Mass1202.65
IUPAC Name[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] 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)C2=CCC[C@@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCOCc3ccccc3)O2)C1
InChIInChI=1S/C71H98O12SSi/c1-50-40-57(38-39-69(10,11)64-33-25-28-56(81-64)43-63(77-48-54-34-36-55(74-14)37-35-54)51(2)78-49-76-47-53-26-19-16-20-27-53)80-60(41-50)46-71(75-15)70(12,13)65(79-52(3)72)44-58(82-71)42-59(45-66(73)84-67(4,5)6)83-85(68(7,8)9,61-29-21-17-22-30-61)62-31-23-18-24-32-62/h16-24,26-27,29-39,51,56-60,63,65H,1,25,28,40-49H2,2-15H3/b39-38+/t51-,56+,57+,58-,59-,60+,63-,65+,71+/m1/s1
InChIKeyKNFOKSRHWSSFFF-MWHPZHPQSA-N
XLogP14.56
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.71
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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': 'thioester', 'substructure': 'N/A'}

Analyze [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate (CID 87214323) is [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] 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)C2=CCC[C@@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCOCc3ccccc3)O2)C1.
What is the InChIKey of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate?
The InChIKey is KNFOKSRHWSSFFF-MWHPZHPQSA-N. The full InChI is InChI=1S/C71H98O12SSi/c1-50-40-57(38-39-69(10,11)64-33-25-28-56(81-64)43-63(77-48-54-34-36-55(74-14)37-35-54)51(2)78-49-76-47-53-26-19-16-20-27-53)80-60(41-50)46-71(75-15)70(12,13)65(79-52(3)72)44-58(82-71)42-59(45-66(73)84-67(4,5)6)83-85(68(7,8)9,61-29-21-17-22-30-61)62-31-23-18-24-32-62/h16-24,26-27,29-39,51,56-60,63,65H,1,25,28,40-49H2,2-15H3/b39-38+/t51-,56+,57+,58-,59-,60+,63-,65+,71+/m1/s1.
What are the key properties of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate?
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate has a molecular weight of 1203.71 g/mol, XLogP of 14.56, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-2-[[(2S,6R)-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-3,3-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 87214323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).