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

C33H64O3Si2 — CID 54312536

IUPAC5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol
SMILESCCCCC[C@@H](C=C[C@H]1[C@H]2CC(CCCCCO)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H64O3Si2/c1-12-13-15-19-28(35-37(8,9)32(2,3)4)20-21-29-30-24-26(18-16-14-17-22-34)23-27(30)25-31(29)36-38(10,11)33(5,6)7/h20-21,23,27-31,34H,12-19,22,24-25H2,1-11H3/t27-,28-,29-,30-,31+/m0/s1
InChIKeySLXKHNJCCZKCMS-STVCLKQXSA-N
MW565.04 g/mol
LogP10.04
Rot. Bonds15

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

5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol (PubChem CID 54312536) has the molecular formula C33H64O3Si2 and a molecular weight of 565.04 g/mol. Its IUPAC name is 5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol
PubChem CID54312536
Molecular FormulaC33H64O3Si2
Molecular Weight565.04 g/mol
Exact Mass564.44
IUPAC Name5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol
SMILESCCCCC[C@@H](C=C[C@H]1[C@H]2CC(CCCCCO)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H64O3Si2/c1-12-13-15-19-28(35-37(8,9)32(2,3)4)20-21-29-30-24-26(18-16-14-17-22-34)23-27(30)25-31(29)36-38(10,11)33(5,6)7/h20-21,23,27-31,34H,12-19,22,24-25H2,1-11H3/t27-,28-,29-,30-,31+/m0/s1
InChIKeySLXKHNJCCZKCMS-STVCLKQXSA-N
XLogP10.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.04
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol 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 5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol?
The IUPAC name of 5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol (CID 54312536) is 5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol.
What is the SMILES notation for 5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol?
The canonical SMILES for 5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol is CCCCC[C@@H](C=C[C@H]1[C@H]2CC(CCCCCO)=C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol?
The InChIKey is SLXKHNJCCZKCMS-STVCLKQXSA-N. The full InChI is InChI=1S/C33H64O3Si2/c1-12-13-15-19-28(35-37(8,9)32(2,3)4)20-21-29-30-24-26(18-16-14-17-22-34)23-27(30)25-31(29)36-38(10,11)33(5,6)7/h20-21,23,27-31,34H,12-19,22,24-25H2,1-11H3/t27-,28-,29-,30-,31+/m0/s1.
What are the key properties of 5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol?
5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol has a molecular weight of 565.04 g/mol, XLogP of 10.04, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentan-1-ol is sourced from PubChem (CID 54312536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).