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

C31H58O4Si2 — CID 70438272

IUPAC[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-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](CCC(C)C)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/c1-21(2)15-16-24(34-36(11,12)30(5,6)7)17-18-25-26-19-22(3)29(33-23(4)32)27(26)20-28(25)35-37(13,14)31(8,9)10/h17-18,21,24-29H,3,15-16,19-20H2,1-2,4-14H3/b18-17+/t24-,25-,26-,27-,28+,29?/m0/s1
InChIKeyGPAXTLWDBLSDMR-BJJSBWEESA-N
MW550.97 g/mol
LogP8.90
Rot. Bonds10

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

[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (PubChem CID 70438272) has the molecular formula C31H58O4Si2 and a molecular weight of 550.97 g/mol. Its IUPAC name is [(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate
PubChem CID70438272
Molecular FormulaC31H58O4Si2
Molecular Weight550.97 g/mol
Exact Mass550.39
IUPAC Name[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-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](CCC(C)C)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/c1-21(2)15-16-24(34-36(11,12)30(5,6)7)17-18-25-26-19-22(3)29(33-23(4)32)27(26)20-28(25)35-37(13,14)31(8,9)10/h17-18,21,24-29H,3,15-16,19-20H2,1-2,4-14H3/b18-17+/t24-,25-,26-,27-,28+,29?/m0/s1
InChIKeyGPAXTLWDBLSDMR-BJJSBWEESA-N
XLogP8.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 58.90
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 [(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-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 [(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The IUPAC name of [(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (CID 70438272) is [(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate.
What is the SMILES notation for [(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The canonical SMILES for [(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-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](CCC(C)C)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 [(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The InChIKey is GPAXTLWDBLSDMR-BJJSBWEESA-N. The full InChI is InChI=1S/C31H58O4Si2/c1-21(2)15-16-24(34-36(11,12)30(5,6)7)17-18-25-26-19-22(3)29(33-23(4)32)27(26)20-28(25)35-37(13,14)31(8,9)10/h17-18,21,24-29H,3,15-16,19-20H2,1-2,4-14H3/b18-17+/t24-,25-,26-,27-,28+,29?/m0/s1.
What are the key properties of [(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-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 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate is sourced from PubChem (CID 70438272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).