(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

C41H74O3Si2 — CID 102372990

IUPAC(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
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-LJVGJHQUSA-N
MW671.21 g/mol
LogP12.92
Rot. Bonds17

About (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

(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 (PubChem CID 102372990) has the molecular formula C41H74O3Si2 and a molecular weight of 671.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102372990
Molecular FormulaC41H74O3Si2
Molecular Weight671.21 g/mol
Exact Mass670.52
IUPAC Name(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
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-LJVGJHQUSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is VIPGVNLBYRVSNX-LJVGJHQUSA-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 (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?
(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 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 (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 is sourced from PubChem (CID 102372990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).