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

C35H72O9Si2 — CID 10628432

IUPAC1-[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
SMILESC=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC(OC)(OC)C(=O)CC(OC)(OC)C(C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)OC
InChIInChI=1S/C35H72O9Si2/c1-20-28(21-22-42-45(16,17)31(3,4)5)23-29(44-33(9,10)37-11)24-35(40-14,41-15)30(36)25-34(38-12,39-13)27(2)26-43-46(18,19)32(6,7)8/h20,27-29H,1,21-26H2,2-19H3
InChIKeyPNOMBIDDFZADIS-UHFFFAOYSA-N
MW693.12 g/mol
LogP8.34
Rot. Bonds23

About 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

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 (PubChem CID 10628432) has the molecular formula C35H72O9Si2 and a molecular weight of 693.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID10628432
Molecular FormulaC35H72O9Si2
Molecular Weight693.12 g/mol
Exact Mass692.47
IUPAC Name1-[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
SMILESC=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC(OC)(OC)C(=O)CC(OC)(OC)C(C)CO[Si](C)(C)C(C)(C)C)OC(C)(C)OC
InChIInChI=1S/C35H72O9Si2/c1-20-28(21-22-42-45(16,17)31(3,4)5)23-29(44-33(9,10)37-11)24-35(40-14,41-15)30(36)25-34(38-12,39-13)27(2)26-43-46(18,19)32(6,7)8/h20,27-29H,1,21-26H2,2-19H3
InChIKeyPNOMBIDDFZADIS-UHFFFAOYSA-N
XLogP8.34
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.12
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

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]-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
(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
(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one
CID 11165906
(3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
CID 11445998
(3R,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
CID 177410172

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC(OC)(OC)C(=O)CC(OC)(OC)C(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]-3,3,6,6-tetramethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodec-11-en-5-one?
The InChIKey is PNOMBIDDFZADIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72O9Si2/c1-20-28(21-22-42-45(16,17)31(3,4)5)23-29(44-33(9,10)37-11)24-35(40-14,41-15)30(36)25-34(38-12,39-13)27(2)26-43-46(18,19)32(6,7)8/h20,27-29H,1,21-26H2,2-19H3.
What are the key properties of 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?
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 has a molecular weight of 693.12 g/mol, XLogP of 8.34, 23 rotatable bonds, 0 hydrogen bond donors, and 9 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]-3,3,6,6-tetramethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodec-11-en-5-one is sourced from PubChem (CID 10628432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).