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

C31H58O4Si2 — CID 57066376

IUPAC[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O
InChIInChI=1S/C31H58O4Si2/c1-14-15-16-17-24(34-36(10,11)30(4,5)6)18-19-25-26-20-22(2)29(33-23(3)32)27(26)21-28(25)35-37(12,13)31(7,8)9/h18-19,24-29H,2,14-17,20-21H2,1,3-13H3/t24-,25-,26+,27-,28+,29?/m0/s1
InChIKeyOJVTZGDVLPMDSV-PPKKZKNZSA-N
MW550.97 g/mol
LogP9.05
Rot. Bonds11

About [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (PubChem CID 57066376) has the molecular formula C31H58O4Si2 and a molecular weight of 550.97 g/mol. Its IUPAC name is [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate
PubChem CID57066376
Molecular FormulaC31H58O4Si2
Molecular Weight550.97 g/mol
Exact Mass550.39
IUPAC Name[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O
InChIInChI=1S/C31H58O4Si2/c1-14-15-16-17-24(34-36(10,11)30(4,5)6)18-19-25-26-20-22(2)29(33-23(3)32)27(26)21-28(25)35-37(12,13)31(7,8)9/h18-19,24-29H,2,14-17,20-21H2,1,3-13H3/t24-,25-,26+,27-,28+,29?/m0/s1
InChIKeyOJVTZGDVLPMDSV-PPKKZKNZSA-N
XLogP9.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (CID 57066376) is [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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@H](CCCCC)O[Si](C)(C)C(C)(C)C)[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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The InChIKey is OJVTZGDVLPMDSV-PPKKZKNZSA-N. The full InChI is InChI=1S/C31H58O4Si2/c1-14-15-16-17-24(34-36(10,11)30(4,5)6)18-19-25-26-20-22(2)29(33-23(3)32)27(26)21-28(25)35-37(12,13)31(7,8)9/h18-19,24-29H,2,14-17,20-21H2,1,3-13H3/t24-,25-,26+,27-,28+,29?/m0/s1.
What are the key properties of [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate has a molecular weight of 550.97 g/mol, XLogP of 9.05, 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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate is sourced from PubChem (CID 57066376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).