[(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate

C29H54O6Si2 — CID 10951813

IUPAC[(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate
SMILESC=CC[C@@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)C=C
InChIInChI=1S/C29H54O6Si2/c1-16-18-22(31-24(30)17-2)19-20-23(35-37(14,15)28(7,8)9)26-25(32-29(10,11)33-26)21(3)34-36(12,13)27(4,5)6/h16-17,19-23,25-26H,1-2,18H2,3-15H3/b20-19+/t21-,22-,23-,25-,26-/m0/s1
InChIKeyNQMQLEWZNHKULY-GQBACFOISA-N
MW554.92 g/mol
LogP7.54
Rot. Bonds12

About [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate

[(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate (PubChem CID 10951813) has the molecular formula C29H54O6Si2 and a molecular weight of 554.92 g/mol. Its IUPAC name is [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate
PubChem CID10951813
Molecular FormulaC29H54O6Si2
Molecular Weight554.92 g/mol
Exact Mass554.35
IUPAC Name[(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate
SMILESC=CC[C@@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)C=C
InChIInChI=1S/C29H54O6Si2/c1-16-18-22(31-24(30)17-2)19-20-23(35-37(14,15)28(7,8)9)26-25(32-29(10,11)33-26)21(3)34-36(12,13)27(4,5)6/h16-17,19-23,25-26H,1-2,18H2,3-15H3/b20-19+/t21-,22-,23-,25-,26-/m0/s1
InChIKeyNQMQLEWZNHKULY-GQBACFOISA-N
XLogP7.54
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
CID 46184746
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218226
ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218228
1-[2-(Tert-butyldimethylsilanyloxy)ethyl]-2-(2-methoxyethoxymethoxy)but-3-enylester
CID 46894691
ethyl (2E)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate
CID 49857663

Frequently Asked Questions

What is the IUPAC name of [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate?
The IUPAC name of [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate (CID 10951813) is [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate.
What is the SMILES notation for [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate?
The canonical SMILES for [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate is C=CC[C@@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)C=C.
What is the InChIKey of [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate?
The InChIKey is NQMQLEWZNHKULY-GQBACFOISA-N. The full InChI is InChI=1S/C29H54O6Si2/c1-16-18-22(31-24(30)17-2)19-20-23(35-37(14,15)28(7,8)9)26-25(32-29(10,11)33-26)21(3)34-36(12,13)27(4,5)6/h16-17,19-23,25-26H,1-2,18H2,3-15H3/b20-19+/t21-,22-,23-,25-,26-/m0/s1.
What are the key properties of [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate?
[(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate has a molecular weight of 554.92 g/mol, XLogP of 7.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-yl] prop-2-enoate is sourced from PubChem (CID 10951813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).