methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate

C21H31NO7Si — CID 23729979

IUPACmethyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate
SMILESCOC(=O)[C@@H]1c2cc(OC)c(OC)cc2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(=O)N12
InChIInChI=1S/C21H31NO7Si/c1-21(2,3)30(7,8)29-18-13-10-16(26-5)15(25-4)9-12(13)17(19(23)27-6)22-14(18)11-28-20(22)24/h9-10,14,17-18H,11H2,1-8H3/t14-,17+,18+/m1/s1
InChIKeySWIPPWOWQCLKCK-JLSDUUJJSA-N
MW437.57 g/mol
LogP3.82
Rot. Bonds5

About methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate

methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate (PubChem CID 23729979) has the molecular formula C21H31NO7Si and a molecular weight of 437.57 g/mol. Its IUPAC name is methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate
PubChem CID23729979
Molecular FormulaC21H31NO7Si
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Namemethyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate
SMILESCOC(=O)[C@@H]1c2cc(OC)c(OC)cc2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(=O)N12
InChIInChI=1S/C21H31NO7Si/c1-21(2,3)30(7,8)29-18-13-10-16(26-5)15(25-4)9-12(13)17(19(23)27-6)22-14(18)11-28-20(22)24/h9-10,14,17-18H,11H2,1-8H3/t14-,17+,18+/m1/s1
InChIKeySWIPPWOWQCLKCK-JLSDUUJJSA-N
XLogP3.82
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate with MolForge

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Related Compounds

methyl (5S,10S,10aR)-7,8-dimethoxy-10-(2-methoxy-2-oxoethyl)sulfanyl-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate
CID 23731094
[(1R,2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53474899
tert-butyl-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)oxy]-dimethylsilane
CID 139809790
methyl (4R,5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 100978938
methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 100978937
methyl 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3518759
methyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyphenoxy]oxane-2-carboxylate
CID 68982674
methyl (4S,5S,6R,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylsulfonyloxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 100978939
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolane-3-carboxylate
CID 67078588
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-diene-1-carboxylate
CID 11108372
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609

Frequently Asked Questions

What is the IUPAC name of methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate?
The IUPAC name of methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate (CID 23729979) is methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate.
What is the SMILES notation for methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate?
The canonical SMILES for methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate is COC(=O)[C@@H]1c2cc(OC)c(OC)cc2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(=O)N12.
What is the InChIKey of methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate?
The InChIKey is SWIPPWOWQCLKCK-JLSDUUJJSA-N. The full InChI is InChI=1S/C21H31NO7Si/c1-21(2,3)30(7,8)29-18-13-10-16(26-5)15(25-4)9-12(13)17(19(23)27-6)22-14(18)11-28-20(22)24/h9-10,14,17-18H,11H2,1-8H3/t14-,17+,18+/m1/s1.
What are the key properties of methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate?
methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-7,8-dimethoxy-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinoline-5-carboxylate is sourced from PubChem (CID 23729979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).