[(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol

C25H49NO2Si — CID 54597645

IUPAC[(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
SMILESCCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCC[C@]23CC[C@H](CO)N13
InChIInChI=1S/C25H49NO2Si/c1-7-8-9-10-13-20-18-23(28-29(5,6)24(2,3)4)22-14-11-12-16-25(22)17-15-21(19-27)26(20)25/h20-23,27H,7-19H2,1-6H3/t20-,21-,22+,23+,25+/m1/s1
InChIKeyUXHQGZUUBHJUIU-BZDYCCQFSA-N
MW423.76 g/mol
LogP6.51
Rot. Bonds8

About [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol

[(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol (PubChem CID 54597645) has the molecular formula C25H49NO2Si and a molecular weight of 423.76 g/mol. Its IUPAC name is [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
PubChem CID54597645
Molecular FormulaC25H49NO2Si
Molecular Weight423.76 g/mol
Exact Mass423.35
IUPAC Name[(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
SMILESCCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCC[C@]23CC[C@H](CO)N13
InChIInChI=1S/C25H49NO2Si/c1-7-8-9-10-13-20-18-23(28-29(5,6)24(2,3)4)22-14-11-12-16-25(22)17-15-21(19-27)26(20)25/h20-23,27H,7-19H2,1-6H3/t20-,21-,22+,23+,25+/m1/s1
InChIKeyUXHQGZUUBHJUIU-BZDYCCQFSA-N
XLogP6.51
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.76
LogP ≤ 56.51
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'}

Analyze [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
The IUPAC name of [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol (CID 54597645) is [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol.
What is the SMILES notation for [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
The canonical SMILES for [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol is CCCCCC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCC[C@]23CC[C@H](CO)N13.
What is the InChIKey of [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
The InChIKey is UXHQGZUUBHJUIU-BZDYCCQFSA-N. The full InChI is InChI=1S/C25H49NO2Si/c1-7-8-9-10-13-20-18-23(28-29(5,6)24(2,3)4)22-14-11-12-16-25(22)17-15-21(19-27)26(20)25/h20-23,27H,7-19H2,1-6H3/t20-,21-,22+,23+,25+/m1/s1.
What are the key properties of [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol?
[(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol has a molecular weight of 423.76 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,7S,7aR,11aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol is sourced from PubChem (CID 54597645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).