(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

C41H74O3Si2 — CID 11468032

IUPAC(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
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/C[C@@H]1CCC(=O)[C@]2(CC/C(C)=C/CO[Si](C)(C)C(C)(C)C)C[C@]12C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H74O3Si2/c1-32(2)18-16-20-35(30-44-46(14,15)39(8,9)10)21-17-19-33(3)22-23-36-24-25-37(42)41(31-40(36,41)11)28-26-34(4)27-29-43-45(12,13)38(5,6)7/h18,21-22,27,36H,16-17,19-20,23-26,28-31H2,1-15H3/b33-22+,34-27+,35-21-/t36-,40-,41+/m1/s1
InChIKeyVIPGVNLBYRVSNX-BNWSIUCISA-N
MW671.21 g/mol
LogP12.92
Rot. Bonds17

About (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

(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 (PubChem CID 11468032) has the molecular formula C41H74O3Si2 and a molecular weight of 671.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11468032
Molecular FormulaC41H74O3Si2
Molecular Weight671.21 g/mol
Exact Mass670.52
IUPAC Name(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
SMILESCC(C)=CCC/C(=C/CC/C(C)=C/C[C@@H]1CCC(=O)[C@]2(CC/C(C)=C/CO[Si](C)(C)C(C)(C)C)C[C@]12C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H74O3Si2/c1-32(2)18-16-20-35(30-44-46(14,15)39(8,9)10)21-17-19-33(3)22-23-36-24-25-37(42)41(31-40(36,41)11)28-26-34(4)27-29-43-45(12,13)38(5,6)7/h18,21-22,27,36H,16-17,19-20,23-26,28-31H2,1-15H3/b33-22+,34-27+,35-21-/t36-,40-,41+/m1/s1
InChIKeyVIPGVNLBYRVSNX-BNWSIUCISA-N
XLogP12.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.21
LogP ≤ 512.92
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 (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 with MolForge

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Related Compounds

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
trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one
CID 11078283
(1R,5R,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 11169837
(1S,5R,6S)-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 11204631
trans-(2S,4R)-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 11787232
(Z)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]pent-2-en-1-one
CID 101356343
(1S,5S,6S)-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 102372990
(1E,2S,5S,10S,15R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,6,10-tetramethyltricyclo[8.6.1.02,7]heptadec-1(16)-en-14-one
CID 132610122
(1S,6S,7E)-5,5-dimethyl-2-oxo-7-[2-tri(propan-2-yl)silyloxyethylidene]bicyclo[4.1.0]heptane-1-carbonitrile
CID 177473396

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC/C(=C/CC/C(C)=C/C[C@@H]1CCC(=O)[C@]2(CC/C(C)=C/CO[Si](C)(C)C(C)(C)C)C[C@]12C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is VIPGVNLBYRVSNX-BNWSIUCISA-N. The full InChI is InChI=1S/C41H74O3Si2/c1-32(2)18-16-20-35(30-44-46(14,15)39(8,9)10)21-17-19-33(3)22-23-36-24-25-37(42)41(31-40(36,41)11)28-26-34(4)27-29-43-45(12,13)38(5,6)7/h18,21-22,27,36H,16-17,19-20,23-26,28-31H2,1-15H3/b33-22+,34-27+,35-21-/t36-,40-,41+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 671.21 g/mol, XLogP of 12.92, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11468032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).