[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate

C74H138O10Si5 — CID 66575424

IUPAC[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate
SMILESCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C(C)/C=C/C=C(C)/C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C/C=C(\C)C[C@@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C74H138O10Si5/c1-52(38-36-39-53(2)50-65(82-87(30,31)72(17,18)19)69(84-89(34,35)74(23,24)25)68(61(10)75)83-88(32,33)73(20,21)22)46-54(3)43-45-67(77)78-62-40-37-41-66(76)79-63(44-42-55(4)47-57(62)6)58(7)48-56(5)49-59(8)64(81-86(28,29)71(14,15)16)51-60(9)80-85(26,27)70(11,12)13/h36,38-39,42-43,45-46,49-50,57-60,62-65,68-69H,37,40-41,44,47-48,51H2,1-35H3/b39-36+,45-43+,52-38+,53-50+,54-46+,55-42+,56-49+/t57-,58-,59+,60+,62-,63+,64+,65-,68+,69+/m0/s1
InChIKeyWBWPWTWMILCWRZ-LWRPBPMBSA-N
MW1328.34 g/mol
LogP21.87
Rot. Bonds27

About [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate

[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate (PubChem CID 66575424) has the molecular formula C74H138O10Si5 and a molecular weight of 1328.34 g/mol. Its IUPAC name is [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate
PubChem CID66575424
Molecular FormulaC74H138O10Si5
Molecular Weight1328.34 g/mol
Exact Mass1326.91
IUPAC Name[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate
SMILESCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C(C)/C=C/C=C(C)/C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C/C=C(\C)C[C@@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C74H138O10Si5/c1-52(38-36-39-53(2)50-65(82-87(30,31)72(17,18)19)69(84-89(34,35)74(23,24)25)68(61(10)75)83-88(32,33)73(20,21)22)46-54(3)43-45-67(77)78-62-40-37-41-66(76)79-63(44-42-55(4)47-57(62)6)58(7)48-56(5)49-59(8)64(81-86(28,29)71(14,15)16)51-60(9)80-85(26,27)70(11,12)13/h36,38-39,42-43,45-46,49-50,57-60,62-65,68-69H,37,40-41,44,47-48,51H2,1-35H3/b39-36+,45-43+,52-38+,53-50+,54-46+,55-42+,56-49+/t57-,58-,59+,60+,62-,63+,64+,65-,68+,69+/m0/s1
InChIKeyWBWPWTWMILCWRZ-LWRPBPMBSA-N
XLogP21.87
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001328.34
LogP ≤ 521.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate with MolForge

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Related Compounds

[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4Z,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 24756438
[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-trihydroxy-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate
CID 66575235
[(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate
CID 123240482
[(7S,9E)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 130238818
12,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
CID 72973282
[(6S,7S,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (13S)-13-hydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
CID 123242179
[(6S,7S,9E,12R)-7-methyl-2-oxo-12-[(2S)-1-(4-pentyltriazol-1-yl)propan-2-yl]-1-oxacyclododec-9-en-6-yl] (2E)-4-methylpenta-2,4-dienoate
CID 126704495
(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one
CID 140658606
[(7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate;(2E,4E,8E,10E,12R,13R,14E)-7,13-dihydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,8,10,14-pentaenamide;(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one;2-[(3S,4S,5S,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one
CID 157099496
methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate
CID 11069627
[(2R,3S)-3-[(E,4R,5R,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethyloct-2-enyl]-3-methyloxiran-2-yl]methanol
CID 53329191
(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one
CID 10952081

Frequently Asked Questions

What is the IUPAC name of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate?
The IUPAC name of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate (CID 66575424) is [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate is CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C(C)/C=C/C=C(C)/C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C/C=C(\C)C[C@@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate?
The InChIKey is WBWPWTWMILCWRZ-LWRPBPMBSA-N. The full InChI is InChI=1S/C74H138O10Si5/c1-52(38-36-39-53(2)50-65(82-87(30,31)72(17,18)19)69(84-89(34,35)74(23,24)25)68(61(10)75)83-88(32,33)73(20,21)22)46-54(3)43-45-67(77)78-62-40-37-41-66(76)79-63(44-42-55(4)47-57(62)6)58(7)48-56(5)49-59(8)64(81-86(28,29)71(14,15)16)51-60(9)80-85(26,27)70(11,12)13/h36,38-39,42-43,45-46,49-50,57-60,62-65,68-69H,37,40-41,44,47-48,51H2,1-35H3/b39-36+,45-43+,52-38+,53-50+,54-46+,55-42+,56-49+/t57-,58-,59+,60+,62-,63+,64+,65-,68+,69+/m0/s1.
What are the key properties of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate?
[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate has a molecular weight of 1328.34 g/mol, XLogP of 21.87, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13R,14S)-12,13,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethyl-15-oxohexadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 66575424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).