tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane

C29H52O6Si — CID 23248538

IUPACtert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane
SMILESCOCO[C@H]1C[C@@H](C)[C@](C)(CCC2OCCO2)C2=C1[C@@H](/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)OC2
InChIInChI=1S/C29H52O6Si/c1-21(11-10-14-35-36(8,9)28(3,4)5)17-24-27-23(19-33-24)29(6,13-12-26-31-15-16-32-26)22(2)18-25(27)34-20-30-7/h17,22,24-26H,10-16,18-20H2,1-9H3/b21-17+/t22-,24-,25+,29+/m1/s1
InChIKeyYWKCSMFLXXIBHO-YNWRUAEPSA-N
MW524.82 g/mol
LogP6.62
Rot. Bonds12

About tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane

tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane (PubChem CID 23248538) has the molecular formula C29H52O6Si and a molecular weight of 524.82 g/mol. Its IUPAC name is tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane
PubChem CID23248538
Molecular FormulaC29H52O6Si
Molecular Weight524.82 g/mol
Exact Mass524.35
IUPAC Nametert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane
SMILESCOCO[C@H]1C[C@@H](C)[C@](C)(CCC2OCCO2)C2=C1[C@@H](/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)OC2
InChIInChI=1S/C29H52O6Si/c1-21(11-10-14-35-36(8,9)28(3,4)5)17-24-27-23(19-33-24)29(6,13-12-26-31-15-16-32-26)22(2)18-25(27)34-20-30-7/h17,22,24-26H,10-16,18-20H2,1-9H3/b21-17+/t22-,24-,25+,29+/m1/s1
InChIKeyYWKCSMFLXXIBHO-YNWRUAEPSA-N
XLogP6.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.82
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[2-[(1S,5S)-2-[[(2S,6S)-2-(methoxymethoxymethyl)-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethoxy]-dimethylsilane
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tert-butyl-[2-[(1S,5S)-2-[[(2S,6R)-2-(methoxymethoxymethyl)-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethoxy]-dimethylsilane
CID 134930786
tert-butyl-[(Z)-6-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-3,4-dimethylhex-2-enoxy]-dimethylsilane
CID 10738587
tert-butyl-dimethyl-[[(1S,7R,10S,12R,13R,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-4-en-12-yl]methoxy]silane
CID 10497252
tert-butyl-[(E)-6-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-3,4-dimethylhex-2-enoxy]-dimethylsilane
CID 10619806
tert-butyl-dimethyl-[[(1S,4R,10S,12R,13S,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-en-12-yl]methoxy]silane
CID 10712080
(4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol
CID 11167554
(6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-1,3,5,6-tetrahydro-2-benzofuran-4-one
CID 11282996
tert-butyl-[(E)-5-[(4R,5R,7R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane
CID 11318442
tert-butyl-[(E)-5-[(4R,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane
CID 11329927
triethyl-[[(1R,3R,4R,7E,11S,12S,13R)-3,4,7,11-tetramethyl-13-trimethylsilyloxy-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-dien-12-yl]oxy]silane
CID 11409826
tert-butyl-[2-[(1S,5S)-2-[[(2S,6R)-2-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethoxy]-dimethylsilane
CID 11454471

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane (CID 23248538) is tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane is COCO[C@H]1C[C@@H](C)[C@](C)(CCC2OCCO2)C2=C1[C@@H](/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)OC2.
What is the InChIKey of tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane?
The InChIKey is YWKCSMFLXXIBHO-YNWRUAEPSA-N. The full InChI is InChI=1S/C29H52O6Si/c1-21(11-10-14-35-36(8,9)28(3,4)5)17-24-27-23(19-33-24)29(6,13-12-26-31-15-16-32-26)22(2)18-25(27)34-20-30-7/h17,22,24-26H,10-16,18-20H2,1-9H3/b21-17+/t22-,24-,25+,29+/m1/s1.
What are the key properties of tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane?
tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane has a molecular weight of 524.82 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-5-[(1R,4S,5R,7S)-4-[2-(1,3-dioxolan-2-yl)ethyl]-7-(methoxymethoxy)-4,5-dimethyl-3,5,6,7-tetrahydro-1H-2-benzofuran-1-yl]-4-methylpent-4-enoxy]-dimethylsilane is sourced from PubChem (CID 23248538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).