(6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C14H27NO4Si — CID 46187120

IUPAC(6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)CN2C(=O)CC[C@H]12
InChIInChI=1S/C14H27NO4Si/c1-14(2,3)20(4,5)19-13-9-6-7-11(17)15(9)8-10(16)12(13)18/h9-10,12-13,16,18H,6-8H2,1-5H3/t9-,10+,12+,13+/m1/s1
InChIKeyISAFVGVFZKHUSN-URBCHYCLSA-N
MW301.46 g/mol
LogP1.10
Rot. Bonds2

About (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 46187120) has the molecular formula C14H27NO4Si and a molecular weight of 301.46 g/mol. Its IUPAC name is (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID46187120
Molecular FormulaC14H27NO4Si
Molecular Weight301.46 g/mol
Exact Mass301.17
IUPAC Name(6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)CN2C(=O)CC[C@H]12
InChIInChI=1S/C14H27NO4Si/c1-14(2,3)20(4,5)19-13-9-6-7-11(17)15(9)8-10(16)12(13)18/h9-10,12-13,16,18H,6-8H2,1-5H3/t9-,10+,12+,13+/m1/s1
InChIKeyISAFVGVFZKHUSN-URBCHYCLSA-N
XLogP1.10
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Related Compounds

(6S,7S,8S,8aR)-6,7,8-trihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 57385439
(6R,7S,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 101394080
(1S,8S,8aS)-(+)-1-(t-Butyldimethylsilyloxy)-8-hydroxy-5-indolizidinone
CID 101688545
(6S,7S,8S,8aS)-6-Ethyl-7,8-dihydroxy-1,5,6,7,8,8a-hexahydroindolizin-3(2H)-one monohydrate
CID 139080075
(6S,7S,8S,8aS)-6,7,8-trihydroxy-8a-methoxy-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 10584860
(6S,7R,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10924627
(1R,8R,8aS)-1-hydroxy-8-tri(propan-2-yl)silyloxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 101419345
(2R,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10512934
(2S,5S,6R,7R,8R,8aS)-2,6,7,8-tetrahydroxy-5-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10775137
(1R,2R,8S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8a-dihydroxy-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 10836456
(1S,2S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10881163
(8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10934507

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 46187120) is (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)CN2C(=O)CC[C@H]12.
What is the InChIKey of (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is ISAFVGVFZKHUSN-URBCHYCLSA-N. The full InChI is InChI=1S/C14H27NO4Si/c1-14(2,3)20(4,5)19-13-9-6-7-11(17)15(9)8-10(16)12(13)18/h9-10,12-13,16,18H,6-8H2,1-5H3/t9-,10+,12+,13+/m1/s1.
What are the key properties of (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 301.46 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 46187120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).