[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate

C33H62O4Si2 — CID 22850293

IUPAC[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate
SMILESC=C1C[C@@H]2[C@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CCCC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O
InChIInChI=1S/C33H62O4Si2/c1-16-17-20-33(10,11)29(37-39(14,15)32(7,8)9)19-18-25-26-21-23(2)30(35-24(3)34)27(26)22-28(25)36-38(12,13)31(4,5)6/h18-19,25-30H,2,16-17,20-22H2,1,3-15H3/b19-18+/t25-,26+,27-,28+,29?,30?/m0/s1
InChIKeyLJTMQGWYQQNLCU-PPKODCISSA-N
MW579.03 g/mol
LogP9.68
Rot. Bonds11

About [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate

[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (PubChem CID 22850293) has the molecular formula C33H62O4Si2 and a molecular weight of 579.03 g/mol. Its IUPAC name is [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate
PubChem CID22850293
Molecular FormulaC33H62O4Si2
Molecular Weight579.03 g/mol
Exact Mass578.42
IUPAC Name[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate
SMILESC=C1C[C@@H]2[C@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CCCC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O
InChIInChI=1S/C33H62O4Si2/c1-16-17-20-33(10,11)29(37-39(14,15)32(7,8)9)19-18-25-26-21-23(2)30(35-24(3)34)27(26)22-28(25)36-38(12,13)31(4,5)6/h18-19,25-30H,2,16-17,20-22H2,1,3-15H3/b19-18+/t25-,26+,27-,28+,29?,30?/m0/s1
InChIKeyLJTMQGWYQQNLCU-PPKODCISSA-N
XLogP9.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The IUPAC name of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (CID 22850293) is [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate.
What is the SMILES notation for [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The canonical SMILES for [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate is C=C1C[C@@H]2[C@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C(C)(C)CCCC)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O.
What is the InChIKey of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The InChIKey is LJTMQGWYQQNLCU-PPKODCISSA-N. The full InChI is InChI=1S/C33H62O4Si2/c1-16-17-20-33(10,11)29(37-39(14,15)32(7,8)9)19-18-25-26-21-23(2)30(35-24(3)34)27(26)22-28(25)36-38(12,13)31(4,5)6/h18-19,25-30H,2,16-17,20-22H2,1,3-15H3/b19-18+/t25-,26+,27-,28+,29?,30?/m0/s1.
What are the key properties of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate has a molecular weight of 579.03 g/mol, XLogP of 9.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate is sourced from PubChem (CID 22850293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).