trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one

C41H76O3Si2 — CID 11377368

IUPACtrans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/C[C@@H]1CCC(=O)[C@H](CC/C(C)=C/CO[Si](C)(C)C(C)(C)C)C1(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H76O3Si2/c1-32(2)19-17-21-35(31-44-46(15,16)40(8,9)10)22-18-20-33(3)23-25-36-26-28-38(42)37(41(36,11)12)27-24-34(4)29-30-43-45(13,14)39(5,6)7/h19,22-23,29,36-37H,17-18,20-21,24-28,30-31H2,1-16H3/b33-23+,34-29+,35-22-/t36-,37+/m1/s1
InChIKeyMALGODBFUSVVSC-VRIXUESCSA-N
MW673.23 g/mol
LogP13.17
Rot. Bonds17

About trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one

trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one (PubChem CID 11377368) has the molecular formula C41H76O3Si2 and a molecular weight of 673.23 g/mol. Its IUPAC name is trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one
PubChem CID11377368
Molecular FormulaC41H76O3Si2
Molecular Weight673.23 g/mol
Exact Mass672.53
IUPAC Nametrans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/C[C@@H]1CCC(=O)[C@H](CC/C(C)=C/CO[Si](C)(C)C(C)(C)C)C1(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H76O3Si2/c1-32(2)19-17-21-35(31-44-46(15,16)40(8,9)10)22-18-20-33(3)23-25-36-26-28-38(42)37(41(36,11)12)27-24-34(4)29-30-43-45(13,14)39(5,6)7/h19,22-23,29,36-37H,17-18,20-21,24-28,30-31H2,1-16H3/b33-23+,34-29+,35-22-/t36-,37+/m1/s1
InChIKeyMALGODBFUSVVSC-VRIXUESCSA-N
XLogP13.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.23
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one with MolForge

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Related Compounds

(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 102160305
(1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 139037992
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
CID 11683250
3-[(E)-2-methyl-6-tri(propan-2-yl)silyloxyhex-1-enyl]-4-propan-2-ylcyclohexan-1-one
CID 15071506
(2S,3R,6S)-2-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,7-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 134834299
(2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 134834300
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
(3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 134946549
(1R,3E,7E,9R,10S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 137284936
tert-butyl-[(E)-5-[(1S,3S)-3-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]-dimethylsilane
CID 11354382
(1R,5S,6R)-5-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-6-methylbicyclo[4.1.0]heptan-2-one
CID 11468032
(4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 11824662

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one?
The IUPAC name of trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one (CID 11377368) is trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one is CC(C)=CCC/C(=C/CC/C(C)=C/C[C@@H]1CCC(=O)[C@H](CC/C(C)=C/CO[Si](C)(C)C(C)(C)C)C1(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one?
The InChIKey is MALGODBFUSVVSC-VRIXUESCSA-N. The full InChI is InChI=1S/C41H76O3Si2/c1-32(2)19-17-21-35(31-44-46(15,16)40(8,9)10)22-18-20-33(3)23-25-36-26-28-38(42)37(41(36,11)12)27-24-34(4)29-30-43-45(13,14)39(5,6)7/h19,22-23,29,36-37H,17-18,20-21,24-28,30-31H2,1-16H3/b33-23+,34-29+,35-22-/t36-,37+/m1/s1.
What are the key properties of trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one?
trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one has a molecular weight of 673.23 g/mol, XLogP of 13.17, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4S)-4-[(2E,6Z)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyldodeca-2,6,10-trienyl]-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 11377368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).