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

C32H58O4Si2 — CID 22850290

IUPAC[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-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)C3CCCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O
InChIInChI=1S/C32H58O4Si2/c1-22-20-26-25(18-19-28(24-16-14-13-15-17-24)35-37(9,10)31(3,4)5)29(36-38(11,12)32(6,7)8)21-27(26)30(22)34-23(2)33/h18-19,24-30H,1,13-17,20-21H2,2-12H3/b19-18+/t25-,26+,27-,28+,29+,30?/m0/s1
InChIKeySCWATEVHSJUGPN-NZDSITLKSA-N
MW562.98 g/mol
LogP9.05
Rot. Bonds8

About [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-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-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (PubChem CID 22850290) has the molecular formula C32H58O4Si2 and a molecular weight of 562.98 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-cyclohexylprop-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-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate
PubChem CID22850290
Molecular FormulaC32H58O4Si2
Molecular Weight562.98 g/mol
Exact Mass562.39
IUPAC Name[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-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)C3CCCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OC(C)=O
InChIInChI=1S/C32H58O4Si2/c1-22-20-26-25(18-19-28(24-16-14-13-15-17-24)35-37(9,10)31(3,4)5)29(36-38(11,12)32(6,7)8)21-27(26)30(22)34-23(2)33/h18-19,24-30H,1,13-17,20-21H2,2-12H3/b19-18+/t25-,26+,27-,28+,29+,30?/m0/s1
InChIKeySCWATEVHSJUGPN-NZDSITLKSA-N
XLogP9.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 59.05
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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cyclohexylprop-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-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate (CID 22850290) is [(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-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-cyclohexylprop-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-cyclohexylprop-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)C3CCCCC3)[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-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate?
The InChIKey is SCWATEVHSJUGPN-NZDSITLKSA-N. The full InChI is InChI=1S/C32H58O4Si2/c1-22-20-26-25(18-19-28(24-16-14-13-15-17-24)35-37(9,10)31(3,4)5)29(36-38(11,12)32(6,7)8)21-27(26)30(22)34-23(2)33/h18-19,24-30H,1,13-17,20-21H2,2-12H3/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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-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-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate has a molecular weight of 562.98 g/mol, XLogP of 9.05, 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-cyclohexylprop-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl] acetate is sourced from PubChem (CID 22850290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).