methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate

C40H78O6Si3 — CID 25138567

IUPACmethyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate
SMILESCOC(=O)/C=C\C=C\[C@H](C)[C@H](C[C@@H](/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H78O6Si3/c1-30(29-41)27-33(4)37(46-49(19,20)40(11,12)13)32(3)25-26-34(44-47(15,16)38(5,6)7)28-35(45-48(17,18)39(8,9)10)31(2)23-21-22-24-36(42)43-14/h21-26,29-35,37H,27-28H2,1-20H3/b23-21+,24-22-,26-25-/t30-,31+,32+,33+,34-,35+,37+/m1/s1
InChIKeyARRBZXZKYIQSBG-QGBLFFLISA-N
MW739.32 g/mol
LogP11.52
Rot. Bonds19

About methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate

methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate (PubChem CID 25138567) has the molecular formula C40H78O6Si3 and a molecular weight of 739.32 g/mol. Its IUPAC name is methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate.

Molecular Properties

Compound Namemethyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate
PubChem CID25138567
Molecular FormulaC40H78O6Si3
Molecular Weight739.32 g/mol
Exact Mass738.51
IUPAC Namemethyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate
SMILESCOC(=O)/C=C\C=C\[C@H](C)[C@H](C[C@@H](/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H78O6Si3/c1-30(29-41)27-33(4)37(46-49(19,20)40(11,12)13)32(3)25-26-34(44-47(15,16)38(5,6)7)28-35(45-48(17,18)39(8,9)10)31(2)23-21-22-24-36(42)43-14/h21-26,29-35,37H,27-28H2,1-20H3/b23-21+,24-22-,26-25-/t30-,31+,32+,33+,34-,35+,37+/m1/s1
InChIKeyARRBZXZKYIQSBG-QGBLFFLISA-N
XLogP11.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.32
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate with MolForge

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Related Compounds

[(3Z,5S,6S,7R,8R,11S,13S,14R,15S,16Z)-17-iodo-5,7,11,13,15-pentamethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate
CID 46872789
ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate
CID 72701906
ethyl (2E,4S,5S,6S,8R,10E,12E,14S,15R)-5-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,6,8,14-tetramethyl-9-oxohexadeca-2,10,12-trienoate
CID 132992371
(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 134845514
[(3Z,5S,6S,7R,8R,13S,14R,15S,16Z)-17-iodo-5,7,13,15-tetramethyl-8,14-bis(triethylsilyloxy)heptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-9-oxonona-2,4-dienoate
CID 134845728
(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9,11,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,12-tetramethylpentadeca-7,13-dienal
CID 134939545
methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate
CID 59558900
(7S,8S,10S,13S,14R,15R,17S,20R,21S)-8,10,14,20-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2S)-hexa-3,5-dien-2-yl]-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 90929743
methyl (E)-2-[(4R,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-oxopropyl)cyclopenten-1-yl]hept-2-enoate
CID 140127911
[(6S,7S,9E,12R)-7-methyl-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate
CID 149501626
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane
CID 160991417
[(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-methyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,8E,10E,12R,13S,15S)-12,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10,13-tetramethylhexadeca-2,4,6,8,10-pentaenoate
CID 173556364

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate?
The IUPAC name of methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate (CID 25138567) is methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate.
What is the SMILES notation for methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate?
The canonical SMILES for methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate is COC(=O)/C=C\C=C\[C@H](C)[C@H](C[C@@H](/C=C\[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate?
The InChIKey is ARRBZXZKYIQSBG-QGBLFFLISA-N. The full InChI is InChI=1S/C40H78O6Si3/c1-30(29-41)27-33(4)37(46-49(19,20)40(11,12)13)32(3)25-26-34(44-47(15,16)38(5,6)7)28-35(45-48(17,18)39(8,9)10)31(2)23-21-22-24-36(42)43-14/h21-26,29-35,37H,27-28H2,1-20H3/b23-21+,24-22-,26-25-/t30-,31+,32+,33+,34-,35+,37+/m1/s1.
What are the key properties of methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate?
methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate has a molecular weight of 739.32 g/mol, XLogP of 11.52, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E,6S,7S,9S,10Z,12S,13R,14S,16R)-7,9,13-tris[[tert-butyl(dimethyl)silyl]oxy]-6,12,14,16-tetramethyl-17-oxoheptadeca-2,4,10-trienoate is sourced from PubChem (CID 25138567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).