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

C35H53NO2Si — CID 16719799

IUPAC(3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol
SMILESCCCCCC[C@@H]1C[C@H](O)[C@@H]2CCCC[C@]23CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N13
InChIInChI=1S/C35H53NO2Si/c1-5-6-7-10-17-28-26-33(37)32-22-15-16-24-35(32)25-23-29(36(28)35)27-38-39(34(2,3)4,30-18-11-8-12-19-30)31-20-13-9-14-21-31/h8-9,11-14,18-21,28-29,32-33,37H,5-7,10,15-17,22-27H2,1-4H3/t28-,29+,32+,33+,35+/m1/s1
InChIKeySUBINHRBCKJJND-LSTGJQQTSA-N
MW547.90 g/mol
LogP7.06
Rot. Bonds10

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

(3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol (PubChem CID 16719799) has the molecular formula C35H53NO2Si and a molecular weight of 547.90 g/mol. Its IUPAC name is (3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol.

Molecular Properties

Compound Name(3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol
PubChem CID16719799
Molecular FormulaC35H53NO2Si
Molecular Weight547.90 g/mol
Exact Mass547.38
IUPAC Name(3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol
SMILESCCCCCC[C@@H]1C[C@H](O)[C@@H]2CCCC[C@]23CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N13
InChIInChI=1S/C35H53NO2Si/c1-5-6-7-10-17-28-26-33(37)32-22-15-16-24-35(32)25-23-29(36(28)35)27-38-39(34(2,3)4,30-18-11-8-12-19-30)31-20-13-9-14-21-31/h8-9,11-14,18-21,28-29,32-33,37H,5-7,10,15-17,22-27H2,1-4H3/t28-,29+,32+,33+,35+/m1/s1
InChIKeySUBINHRBCKJJND-LSTGJQQTSA-N
XLogP7.06
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.90
LogP ≤ 57.06
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 (3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol with MolForge

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Related Compounds

1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol
CID 50922998
[(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
(3R,5S,7aR,11aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hexyl-1,2,3,5,6,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-7-one
CID 11037229
(3R,4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 154446767
[(8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 167381124
tert-butyl-(3-butylcyclohexyl)oxy-diphenylsilane
CID 58800360
tert-butyl-[[(2S)-5-methoxy-6-oxa-1-azabicyclo[3.1.0]hexan-2-yl]methoxy]-diphenylsilane
CID 177426805
tert-butyl-diphenyl-[[(2S,3R)-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxiran-2-yl]methoxy]silane
CID 11145784
[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyloxan-3-yl] acetate
CID 101031088
(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 141362787
tert-butyl-[(4-octoxycyclohexyl)methoxy]-diphenylsilane
CID 163204350
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylcyclohexan-1-ol
CID 66761813

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol?
The IUPAC name of (3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol (CID 16719799) is (3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol.
What is the SMILES notation for (3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol?
The canonical SMILES for (3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol is CCCCCC[C@@H]1C[C@H](O)[C@@H]2CCCC[C@]23CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N13.
What is the InChIKey of (3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol?
The InChIKey is SUBINHRBCKJJND-LSTGJQQTSA-N. The full InChI is InChI=1S/C35H53NO2Si/c1-5-6-7-10-17-28-26-33(37)32-22-15-16-24-35(32)25-23-29(36(28)35)27-38-39(34(2,3)4,30-18-11-8-12-19-30)31-20-13-9-14-21-31/h8-9,11-14,18-21,28-29,32-33,37H,5-7,10,15-17,22-27H2,1-4H3/t28-,29+,32+,33+,35+/m1/s1.
What are the key properties of (3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol?
(3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol has a molecular weight of 547.90 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol is sourced from PubChem (CID 16719799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).