(3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one

C21H39NO5Si — CID 134845497

IUPAC(3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one
SMILESCOC1=CC(O)CC[C@]12CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N2OC
InChIInChI=1S/C21H39NO5Si/c1-14(2)28(15(3)4,16(5)6)27-18-10-12-21(22(26-8)20(18)24)11-9-17(23)13-19(21)25-7/h13-18,23H,9-12H2,1-8H3/t17?,18-,21+/m1/s1
InChIKeyGETQCZXBQXLJRG-MBSQGRNLSA-N
MW413.63 g/mol
LogP4.15
Rot. Bonds7

About (3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one

(3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one (PubChem CID 134845497) has the molecular formula C21H39NO5Si and a molecular weight of 413.63 g/mol. Its IUPAC name is (3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one.

Molecular Properties

Compound Name(3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one
PubChem CID134845497
Molecular FormulaC21H39NO5Si
Molecular Weight413.63 g/mol
Exact Mass413.26
IUPAC Name(3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one
SMILESCOC1=CC(O)CC[C@]12CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N2OC
InChIInChI=1S/C21H39NO5Si/c1-14(2)28(15(3)4,16(5)6)27-18-10-12-21(22(26-8)20(18)24)11-9-17(23)13-19(21)25-7/h13-18,23H,9-12H2,1-8H3/t17?,18-,21+/m1/s1
InChIKeyGETQCZXBQXLJRG-MBSQGRNLSA-N
XLogP4.15
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one?
The IUPAC name of (3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one (CID 134845497) is (3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one.
What is the SMILES notation for (3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one?
The canonical SMILES for (3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one is COC1=CC(O)CC[C@]12CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N2OC.
What is the InChIKey of (3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one?
The InChIKey is GETQCZXBQXLJRG-MBSQGRNLSA-N. The full InChI is InChI=1S/C21H39NO5Si/c1-14(2)28(15(3)4,16(5)6)27-18-10-12-21(22(26-8)20(18)24)11-9-17(23)13-19(21)25-7/h13-18,23H,9-12H2,1-8H3/t17?,18-,21+/m1/s1.
What are the key properties of (3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one?
(3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one has a molecular weight of 413.63 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-9-hydroxy-1,11-dimethoxy-3-tri(propan-2-yl)silyloxy-1-azaspiro[5.5]undec-10-en-2-one is sourced from PubChem (CID 134845497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).