(1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C26H33Cl3O3Si — CID 101261117

IUPAC(1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCC(C)(C)[Si](O[C@H]1C[C@H]2C[C@@H](O)[C@H]([C@@H](O)C(Cl)(Cl)Cl)[C@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33Cl3O3Si/c1-25(2,3)33(19-10-6-4-7-11-19,20-12-8-5-9-13-20)32-18-14-17-15-22(30)23(21(17)16-18)24(31)26(27,28)29/h4-13,17-18,21-24,30-31H,14-16H2,1-3H3/t17-,18-,21-,22+,23+,24+/m0/s1
InChIKeyHMGXSOPSXFOTGO-GBLDUXDFSA-N
MW527.99 g/mol
LogP5.07
Rot. Bonds5

About (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 101261117) has the molecular formula C26H33Cl3O3Si and a molecular weight of 527.99 g/mol. Its IUPAC name is (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID101261117
Molecular FormulaC26H33Cl3O3Si
Molecular Weight527.99 g/mol
Exact Mass526.13
IUPAC Name(1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCC(C)(C)[Si](O[C@H]1C[C@H]2C[C@@H](O)[C@H]([C@@H](O)C(Cl)(Cl)Cl)[C@H]2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33Cl3O3Si/c1-25(2,3)33(19-10-6-4-7-11-19,20-12-8-5-9-13-20)32-18-14-17-15-22(30)23(21(17)16-18)24(31)26(27,28)29/h4-13,17-18,21-24,30-31H,14-16H2,1-3H3/t17-,18-,21-,22+,23+,24+/m0/s1
InChIKeyHMGXSOPSXFOTGO-GBLDUXDFSA-N
XLogP5.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.99
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diamine;4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diol
CID 159197453
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
4-[tert-butyl(diphenyl)silyl]oxy-2-methylcyclopentan-1-amine
CID 142751894
2-[(2R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)oxan-2-yl]propan-2-ol
CID 11977280
tert-butyl-[[(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]oxy]-diphenylsilane
CID 102008296
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
CID 100959653

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 101261117) is (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CC(C)(C)[Si](O[C@H]1C[C@H]2C[C@@H](O)[C@H]([C@@H](O)C(Cl)(Cl)Cl)[C@H]2C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is HMGXSOPSXFOTGO-GBLDUXDFSA-N. The full InChI is InChI=1S/C26H33Cl3O3Si/c1-25(2,3)33(19-10-6-4-7-11-19,20-12-8-5-9-13-20)32-18-14-17-15-22(30)23(21(17)16-18)24(31)26(27,28)29/h4-13,17-18,21-24,30-31H,14-16H2,1-3H3/t17-,18-,21-,22+,23+,24+/m0/s1.
What are the key properties of (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 527.99 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR,5S,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 101261117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).