(3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one

C34H68O8Si2 — CID 11125199

IUPAC(3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one
SMILESC=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC(OC)(OC)C(=O)/C=C(/OC)C(C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)OC
InChIInChI=1S/C34H68O8Si2/c1-19-27(20-21-40-43(15,16)31(3,4)5)22-28(42-33(9,10)37-12)24-34(38-13,39-14)30(35)23-29(36-11)26(2)25-41-44(17,18)32(6,7)8/h19,23,26-28H,1,20-22,24-25H2,2-18H3/b29-23+
InChIKeyZJFYLZFHLBLLCD-BYNJWEBRSA-N
MW661.08 g/mol
LogP8.49
Rot. Bonds21

About (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one

(3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one (PubChem CID 11125199) has the molecular formula C34H68O8Si2 and a molecular weight of 661.08 g/mol. Its IUPAC name is (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one.

Molecular Properties

Compound Name(3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one
PubChem CID11125199
Molecular FormulaC34H68O8Si2
Molecular Weight661.08 g/mol
Exact Mass660.45
IUPAC Name(3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one
SMILESC=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC(OC)(OC)C(=O)/C=C(/OC)C(C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)OC
InChIInChI=1S/C34H68O8Si2/c1-19-27(20-21-40-43(15,16)31(3,4)5)22-28(42-33(9,10)37-12)24-34(38-13,39-14)30(35)23-29(36-11)26(2)25-41-44(17,18)32(6,7)8/h19,23,26-28H,1,20-22,24-25H2,2-18H3/b29-23+
InChIKeyZJFYLZFHLBLLCD-BYNJWEBRSA-N
XLogP8.49
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.08
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one with MolForge

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Related Compounds

1-[Tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3,6,6-tetramethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodec-11-en-5-one
CID 10628432
1-[Tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,6-dimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodec-11-en-3-yn-5-one
CID 10675466
(3Z)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one
CID 10746926

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one?
The IUPAC name of (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one (CID 11125199) is (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one.
What is the SMILES notation for (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one?
The canonical SMILES for (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one is C=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC(OC)(OC)C(=O)/C=C(/OC)C(C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)OC.
What is the InChIKey of (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one?
The InChIKey is ZJFYLZFHLBLLCD-BYNJWEBRSA-N. The full InChI is InChI=1S/C34H68O8Si2/c1-19-27(20-21-40-43(15,16)31(3,4)5)22-28(42-33(9,10)37-12)24-34(38-13,39-14)30(35)23-29(36-11)26(2)25-41-44(17,18)32(6,7)8/h19,23,26-28H,1,20-22,24-25H2,2-18H3/b29-23+.
What are the key properties of (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one?
(3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one has a molecular weight of 661.08 g/mol, XLogP of 8.49, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,6-trimethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodeca-3,11-dien-5-one is sourced from PubChem (CID 11125199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).