methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate

C40H76O5Si3 — CID 134853217

IUPACmethyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
SMILESCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C1=CC=CC=C(/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C40H76O5Si3/c1-18-19-20-26-34(43-46(12,13)38(2,3)4)33-25-22-21-24-32(31-33)29-30-36(45-48(16,17)40(8,9)10)35(27-23-28-37(41)42-11)44-47(14,15)39(5,6)7/h21-22,24-25,29-30,34-36H,18-20,23,26-28,31H2,1-17H3/b30-29+/t34-,35+,36-/m1/s1
InChIKeyVPOCKRYFBRFICJ-KHMQTVPLSA-N
MW721.30 g/mol
LogP12.45
Rot. Bonds18

About methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate

methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate (PubChem CID 134853217) has the molecular formula C40H76O5Si3 and a molecular weight of 721.30 g/mol. Its IUPAC name is methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
PubChem CID134853217
Molecular FormulaC40H76O5Si3
Molecular Weight721.30 g/mol
Exact Mass720.50
IUPAC Namemethyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
SMILESCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C1=CC=CC=C(/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C40H76O5Si3/c1-18-19-20-26-34(43-46(12,13)38(2,3)4)33-25-22-21-24-32(31-33)29-30-36(45-48(16,17)40(8,9)10)35(27-23-28-37(41)42-11)44-47(14,15)39(5,6)7/h21-22,24-25,29-30,34-36H,18-20,23,26-28,31H2,1-17H3/b30-29+/t34-,35+,36-/m1/s1
InChIKeyVPOCKRYFBRFICJ-KHMQTVPLSA-N
XLogP12.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.30
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate with MolForge

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Related Compounds

Methyl (5S,6R)-5,6-bis((tert-butyldimethylsilyl)oxy)oct-7-enoate
CID 23730578
methyl (5S,6Z,8E,10E,12R,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14-tetraenoate
CID 13798086
Ethyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]oct-7-enoate
CID 101937869
Methyl 6-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 134853091
methyl 6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 134853145
(6S)-6-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enyl]oxan-2-one
CID 134853218
methyl (5S,6E,10E,12E,14S,15S)-5,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]icosa-6,10,12-trien-8-ynoate
CID 134882752
methyl (5S,6R,7E,9E,11Z,14Z)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-7,9,11,14-tetraenoate
CID 134887195
methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate
CID 134979328
ethyl (7S,8R,9E,11E,15E,17S,20Z)-7,8,17-tris[[tert-butyl(dimethyl)silyl]oxy]tricosa-9,11,15,20-tetraen-13-ynoate
CID 138976516
methyl (5S,6E,8Z,11Z,14Z,16E,18R)-5,18-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,11,14,16-pentaenoate
CID 146162789
methyl 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
CID 10895863

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate?
The IUPAC name of methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate (CID 134853217) is methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate.
What is the SMILES notation for methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate?
The canonical SMILES for methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate is CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C1=CC=CC=C(/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate?
The InChIKey is VPOCKRYFBRFICJ-KHMQTVPLSA-N. The full InChI is InChI=1S/C40H76O5Si3/c1-18-19-20-26-34(43-46(12,13)38(2,3)4)33-25-22-21-24-32(31-33)29-30-36(45-48(16,17)40(8,9)10)35(27-23-28-37(41)42-11)44-47(14,15)39(5,6)7/h21-22,24-25,29-30,34-36H,18-20,23,26-28,31H2,1-17H3/b30-29+/t34-,35+,36-/m1/s1.
What are the key properties of methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate?
methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate has a molecular weight of 721.30 g/mol, XLogP of 12.45, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate is sourced from PubChem (CID 134853217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).