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

C31H56O4Si2 — CID 22850291

IUPAC[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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](O[Si](C)(C)C(C)(C)C)C3CCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O
InChIInChI=1S/C31H56O4Si2/c1-21-19-25-24(17-18-27(23-15-13-14-16-23)34-36(9,10)30(3,4)5)28(35-37(11,12)31(6,7)8)20-26(25)29(21)33-22(2)32/h17-18,23-29H,1,13-16,19-20H2,2-12H3/b18-17+/t24-,25+,26-,27+,28+,29?/m0/s1
InChIKeyLACGUVDDAOKCDZ-FIKMEUHXSA-N
MW548.96 g/mol
LogP8.66
Rot. Bonds8

About [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (PubChem CID 22850291) has the molecular formula C31H56O4Si2 and a molecular weight of 548.96 g/mol. Its IUPAC name is [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate
PubChem CID22850291
Molecular FormulaC31H56O4Si2
Molecular Weight548.96 g/mol
Exact Mass548.37
IUPAC Name[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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](O[Si](C)(C)C(C)(C)C)C3CCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O
InChIInChI=1S/C31H56O4Si2/c1-21-19-25-24(17-18-27(23-15-13-14-16-23)34-36(9,10)30(3,4)5)28(35-37(11,12)31(6,7)8)20-26(25)29(21)33-22(2)32/h17-18,23-29H,1,13-16,19-20H2,2-12H3/b18-17+/t24-,25+,26-,27+,28+,29?/m0/s1
InChIKeyLACGUVDDAOKCDZ-FIKMEUHXSA-N
XLogP8.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 58.66
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'}

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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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (CID 22850291) is [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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](O[Si](C)(C)C(C)(C)C)C3CCCC3)[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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The InChIKey is LACGUVDDAOKCDZ-FIKMEUHXSA-N. The full InChI is InChI=1S/C31H56O4Si2/c1-21-19-25-24(17-18-27(23-15-13-14-16-23)34-36(9,10)30(3,4)5)28(35-37(11,12)31(6,7)8)20-26(25)29(21)33-22(2)32/h17-18,23-29H,1,13-16,19-20H2,2-12H3/b18-17+/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-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate has a molecular weight of 548.96 g/mol, XLogP of 8.66, 8 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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate is sourced from PubChem (CID 22850291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).