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

C33H64O7Si2 — CID 10675466

IUPAC1-[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
SMILESC=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC(OC)(OC)C(=O)C#CC(C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)OC
InChIInChI=1S/C33H64O7Si2/c1-18-27(21-22-38-41(14,15)30(3,4)5)23-28(40-32(9,10)35-11)24-33(36-12,37-13)29(34)20-19-26(2)25-39-42(16,17)31(6,7)8/h18,26-28H,1,21-25H2,2-17H3
InChIKeyGWGDYNCQNBOSFH-UHFFFAOYSA-N
MW629.04 g/mol
LogP7.97
Rot. Bonds18

About 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

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 (PubChem CID 10675466) has the molecular formula C33H64O7Si2 and a molecular weight of 629.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID10675466
Molecular FormulaC33H64O7Si2
Molecular Weight629.04 g/mol
Exact Mass628.42
IUPAC Name1-[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
SMILESC=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC(OC)(OC)C(=O)C#CC(C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)OC
InChIInChI=1S/C33H64O7Si2/c1-18-27(21-22-38-41(14,15)30(3,4)5)23-28(40-32(9,10)35-11)24-33(36-12,37-13)29(34)20-19-26(2)25-39-42(16,17)31(6,7)8/h18,26-28H,1,21-25H2,2-17H3
InChIKeyGWGDYNCQNBOSFH-UHFFFAOYSA-N
XLogP7.97
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.04
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(2R,3S,4R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-one
CID 11733638
6-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethoxy-4-(2-methoxypropan-2-yloxy)oct-7-enal
CID 10526753
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC(OC)(OC)C(=O)C#CC(C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)OC.
What is the InChIKey of 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?
The InChIKey is GWGDYNCQNBOSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O7Si2/c1-18-27(21-22-38-41(14,15)30(3,4)5)23-28(40-32(9,10)35-11)24-33(36-12,37-13)29(34)20-19-26(2)25-39-42(16,17)31(6,7)8/h18,26-28H,1,21-25H2,2-17H3.
What are the key properties of 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?
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 has a molecular weight of 629.04 g/mol, XLogP of 7.97, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10675466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).