[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol

C29H54O3Si2 — CID 70409388

IUPAC[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C\[C@H]1[C@H]2CC(CO)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C1CCCC1
InChIInChI=1S/C29H54O3Si2/c1-28(2,3)33(7,8)31-26(22-13-11-12-14-22)16-15-24-25-18-21(20-30)17-23(25)19-27(24)32-34(9,10)29(4,5)6/h15-17,22-27,30H,11-14,18-20H2,1-10H3/b16-15-/t23-,24-,25-,26+,27+/m0/s1
InChIKeyYJRWWCQWSCSFDK-LVSNXZNGSA-N
MW506.92 g/mol
LogP8.09
Rot. Bonds8

About [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol

[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol (PubChem CID 70409388) has the molecular formula C29H54O3Si2 and a molecular weight of 506.92 g/mol. Its IUPAC name is [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol.

Molecular Properties

Compound Name[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
PubChem CID70409388
Molecular FormulaC29H54O3Si2
Molecular Weight506.92 g/mol
Exact Mass506.36
IUPAC Name[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C\[C@H]1[C@H]2CC(CO)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C1CCCC1
InChIInChI=1S/C29H54O3Si2/c1-28(2,3)33(7,8)31-26(22-13-11-12-14-22)16-15-24-25-18-21(20-30)17-23(25)19-27(24)32-34(9,10)29(4,5)6/h15-17,22-27,30H,11-14,18-20H2,1-10H3/b16-15-/t23-,24-,25-,26+,27+/m0/s1
InChIKeyYJRWWCQWSCSFDK-LVSNXZNGSA-N
XLogP8.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol?
The IUPAC name of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol (CID 70409388) is [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol.
What is the SMILES notation for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol?
The canonical SMILES for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol is CC(C)(C)[Si](C)(C)O[C@H](/C=C\[C@H]1[C@H]2CC(CO)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C1CCCC1.
What is the InChIKey of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol?
The InChIKey is YJRWWCQWSCSFDK-LVSNXZNGSA-N. The full InChI is InChI=1S/C29H54O3Si2/c1-28(2,3)33(7,8)31-26(22-13-11-12-14-22)16-15-24-25-18-21(20-30)17-23(25)19-27(24)32-34(9,10)29(4,5)6/h15-17,22-27,30H,11-14,18-20H2,1-10H3/b16-15-/t23-,24-,25-,26+,27+/m0/s1.
What are the key properties of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol?
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol has a molecular weight of 506.92 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol is sourced from PubChem (CID 70409388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).