(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

C25H47NO2Si — CID 11037229

IUPAC(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
SMILESCCCCCC[C@H]1CC(=O)[C@@H]2CCCC[C@@]23CC[C@H](CO[Si](C)(C)C(C)(C)C)N13
InChIInChI=1S/C25H47NO2Si/c1-7-8-9-10-13-20-18-23(27)22-14-11-12-16-25(22)17-15-21(26(20)25)19-28-29(5,6)24(2,3)4/h20-22H,7-19H2,1-6H3/t20-,21+,22-,25+/m0/s1
InChIKeyMVRMNXIHBPWOKX-XOEOCAAJSA-N
MW421.74 g/mol
LogP6.71
Rot. Bonds8

About (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

(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 (PubChem CID 11037229) has the molecular formula C25H47NO2Si and a molecular weight of 421.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11037229
Molecular FormulaC25H47NO2Si
Molecular Weight421.74 g/mol
Exact Mass421.34
IUPAC Name(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
SMILESCCCCCC[C@H]1CC(=O)[C@@H]2CCCC[C@@]23CC[C@H](CO[Si](C)(C)C(C)(C)C)N13
InChIInChI=1S/C25H47NO2Si/c1-7-8-9-10-13-20-18-23(27)22-14-11-12-16-25(22)17-15-21(26(20)25)19-28-29(5,6)24(2,3)4/h20-22H,7-19H2,1-6H3/t20-,21+,22-,25+/m0/s1
InChIKeyMVRMNXIHBPWOKX-XOEOCAAJSA-N
XLogP6.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.74
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC[C@H]1CC(=O)[C@@H]2CCCC[C@@]23CC[C@H](CO[Si](C)(C)C(C)(C)C)N13.
What is the InChIKey of (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?
The InChIKey is MVRMNXIHBPWOKX-XOEOCAAJSA-N. The full InChI is InChI=1S/C25H47NO2Si/c1-7-8-9-10-13-20-18-23(27)22-14-11-12-16-25(22)17-15-21(26(20)25)19-28-29(5,6)24(2,3)4/h20-22H,7-19H2,1-6H3/t20-,21+,22-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.74 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11037229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).