methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

C77H138O16SSi5 — CID 140830866

IUPACmethyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESC=C1C[C@H](CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]3CC[C@H](CC(=O)OC)O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C77H138O16SSi5/c1-51-44-56(86-64(53(51)3)48-65-60(50-94(80,81)59-34-32-31-33-35-59)68(83-20)66(88-65)46-58(90-96(23,24)74(7,8)9)49-84-95(21,22)73(4,5)6)39-42-61-52(2)45-55(85-61)38-36-54(78)37-41-63(91-97(25,26)75(10,11)12)70-72(93-99(29,30)77(16,17)18)71(92-98(27,28)76(13,14)15)69-62(89-70)43-40-57(87-69)47-67(79)82-19/h31-35,37,41,51,55-58,60-66,68-72H,2-3,36,38-40,42-50H2,1,4-30H3/b41-37+/t51-,55+,56+,57-,58+,60+,61?,62+,63+,64-,65+,66-,68-,69+,70+,71+,72-/m1/s1
InChIKeyTYQJCTDYISAXOL-VZGFXYQJSA-N
MW1492.43 g/mol
LogP17.85
Rot. Bonds30

About methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 140830866) has the molecular formula C77H138O16SSi5 and a molecular weight of 1492.43 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
PubChem CID140830866
Molecular FormulaC77H138O16SSi5
Molecular Weight1492.43 g/mol
Exact Mass1490.86
IUPAC Namemethyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESC=C1C[C@H](CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]3CC[C@H](CC(=O)OC)O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C77H138O16SSi5/c1-51-44-56(86-64(53(51)3)48-65-60(50-94(80,81)59-34-32-31-33-35-59)68(83-20)66(88-65)46-58(90-96(23,24)74(7,8)9)49-84-95(21,22)73(4,5)6)39-42-61-52(2)45-55(85-61)38-36-54(78)37-41-63(91-97(25,26)75(10,11)12)70-72(93-99(29,30)77(16,17)18)71(92-98(27,28)76(13,14)15)69-62(89-70)43-40-57(87-69)47-67(79)82-19/h31-35,37,41,51,55-58,60-66,68-72H,2-3,36,38-40,42-50H2,1,4-30H3/b41-37+/t51-,55+,56+,57-,58+,60+,61?,62+,63+,64-,65+,66-,68-,69+,70+,71+,72-/m1/s1
InChIKeyTYQJCTDYISAXOL-VZGFXYQJSA-N
XLogP17.85
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.43
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (CID 140830866) is methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is C=C1C[C@H](CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]3CC[C@H](CC(=O)OC)O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is TYQJCTDYISAXOL-VZGFXYQJSA-N. The full InChI is InChI=1S/C77H138O16SSi5/c1-51-44-56(86-64(53(51)3)48-65-60(50-94(80,81)59-34-32-31-33-35-59)68(83-20)66(88-65)46-58(90-96(23,24)74(7,8)9)49-84-95(21,22)73(4,5)6)39-42-61-52(2)45-55(85-61)38-36-54(78)37-41-63(91-97(25,26)75(10,11)12)70-72(93-99(29,30)77(16,17)18)71(92-98(27,28)76(13,14)15)69-62(89-70)43-40-57(87-69)47-67(79)82-19/h31-35,37,41,51,55-58,60-66,68-72H,2-3,36,38-40,42-50H2,1,4-30H3/b41-37+/t51-,55+,56+,57-,58+,60+,61?,62+,63+,64-,65+,66-,68-,69+,70+,71+,72-/m1/s1.
What are the key properties of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 1492.43 g/mol, XLogP of 17.85, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-2-[(E,1S)-6-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-4-oxohex-2-enyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 140830866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).