tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane

C28H54O4Si2 — CID 11511824

IUPACtert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane
SMILESC=C(C)/C(=C/[C@H]1C/C(C)=C\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1)OC
InChIInChI=1S/C28H54O4Si2/c1-21(2)25(29-10)19-23-18-22(3)16-15-17-24(32-34(13,14)28(7,8)9)26(31-23)20-30-33(11,12)27(4,5)6/h16,19,23-24,26H,1,15,17-18,20H2,2-14H3/b22-16-,25-19-/t23-,24-,26-/m1/s1
InChIKeyIDVUFAKAUOTPJP-DJOMEWGESA-N
MW510.91 g/mol
LogP8.39
Rot. Bonds8

About tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane

tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane (PubChem CID 11511824) has the molecular formula C28H54O4Si2 and a molecular weight of 510.91 g/mol. Its IUPAC name is tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane
PubChem CID11511824
Molecular FormulaC28H54O4Si2
Molecular Weight510.91 g/mol
Exact Mass510.36
IUPAC Nametert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane
SMILESC=C(C)/C(=C/[C@H]1C/C(C)=C\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1)OC
InChIInChI=1S/C28H54O4Si2/c1-21(2)25(29-10)19-23-18-22(3)16-15-17-24(32-34(13,14)28(7,8)9)26(31-23)20-30-33(11,12)27(4,5)6/h16,19,23-24,26H,1,15,17-18,20H2,2-14H3/b22-16-,25-19-/t23-,24-,26-/m1/s1
InChIKeyIDVUFAKAUOTPJP-DJOMEWGESA-N
XLogP8.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.91
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(2R)-2-[(1S,4R)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl]oxycyclopent-2-en-1-yl]oxy-4-methylpent-4-enoxy]-dimethylsilane
CID 11800231
tert-butyl-[[(1R,2S,5Z,8R)-9-(1-ethoxyethenyl)-6-methyl-11-oxabicyclo[6.2.1]undeca-5,9-dien-2-yl]oxy]-dimethylsilane
CID 16007265
[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxybuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methanol
CID 49844818
tert-butyl-[[(1R,2S,5E,8R)-9-(1-ethoxyethenyl)-6-methyl-11-oxabicyclo[6.2.1]undeca-5,9-dien-2-yl]oxy]-dimethylsilane
CID 50941199
tert-butyl-[(2R)-2-[(1S,4R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl]oxycyclopent-2-en-1-yl]oxy-4-methylpent-4-enoxy]-dimethylsilane
CID 134887489
tert-butyl-[[(2R)-6-[[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methoxy]-dimethylsilane
CID 134930747
tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5Z)-6-methoxy-2,7-dimethylocta-1,5,7-trien-4-yl]oxyhept-6-enoxy]-dimethylsilane
CID 134939172
tert-butyl-[[(2R,6R)-2-[[(2S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methoxy]-dimethylsilane
CID 134979961
tert-butyl-[[(2R,6R)-6-[[(2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methoxy]-dimethylsilane
CID 11049329
tert-butyl-[1-[(3Z)-deca-1,3-dien-5-yl]oxypent-4-en-2-yloxy]-dimethylsilane
CID 11638910
tert-butyl-[1-[(3Z)-deca-1,3-dien-5-yl]oxy-4-methylpent-3-en-2-yl]oxy-dimethylsilane
CID 11696305
triethyl-[(E,1S)-6-methoxy-1-[(Z,1R)-1-methoxy-2-trimethylsilyloxybut-2-enyl]-2-methylhex-2-enoxy]silane
CID 51050719

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane (CID 11511824) is tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane is C=C(C)/C(=C/[C@H]1C/C(C)=C\CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1)OC.
What is the InChIKey of tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane?
The InChIKey is IDVUFAKAUOTPJP-DJOMEWGESA-N. The full InChI is InChI=1S/C28H54O4Si2/c1-21(2)25(29-10)19-23-18-22(3)16-15-17-24(32-34(13,14)28(7,8)9)26(31-23)20-30-33(11,12)27(4,5)6/h16,19,23-24,26H,1,15,17-18,20H2,2-14H3/b22-16-,25-19-/t23-,24-,26-/m1/s1.
What are the key properties of tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane has a molecular weight of 510.91 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(1Z)-2-methoxy-3-methylbuta-1,3-dienyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 11511824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).