dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate

C29H33NO6 — CID 101223141

IUPACdimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)O[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C29H33NO6/c1-27(2,3)18-15-20(28(4,5)6)23(31)29(16-18)21(25(32)34-7)22(26(33)35-8)30-14-13-17-11-9-10-12-19(17)24(30)36-29/h9-16,24H,1-8H3/t24-,29?/m1/s1
InChIKeyTZWVGVWGVKDUQH-OEXUWWALSA-N
MW491.58 g/mol
LogP4.87
Rot. Bonds2

About dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate

dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate (PubChem CID 101223141) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate
PubChem CID101223141
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Namedimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)O[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C29H33NO6/c1-27(2,3)18-15-20(28(4,5)6)23(31)29(16-18)21(25(32)34-7)22(26(33)35-8)30-14-13-17-11-9-10-12-19(17)24(30)36-29/h9-16,24H,1-8H3/t24-,29?/m1/s1
InChIKeyTZWVGVWGVKDUQH-OEXUWWALSA-N
XLogP4.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate with MolForge

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Related Compounds

diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490357
dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 135003780
Dimethyl 2-cyano-2-phenyl-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 129707268
dimethyl (2S,11bR)-1',4'-dimethyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,3'-cyclohexa-1,4-diene]-3,4-dicarboxylate
CID 101223138
dimethyl (11bR)-1',3'-ditert-butyl-5'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,6'-cyclohexa-1,3-diene]-3,4-dicarboxylate
CID 101223142
2-Ethyl 3,4-dimethyl 2-methyl-2h-11bh-[1,3]oxazino [2,3-a]isoquinoline-2,3,4-tricarboxylate
CID 129732350
Triethyl 2-methyl-2h-11bh-[1,3]oxazino [2,3-a]isoquinoline-2,3,4-tricarboxylate
CID 129732408
Diethyl 2-methyl-2h-11bh-[1,3]oxazino [2,3-a]isoquinoline-2,3-dicarboxylate
CID 129732415
2-Ethyl 3-methyl 2-methyl-2h-11bh-[1,3]oxazino [2,3-a]isoquinoline-2,3-dicarboxylate
CID 129732434
2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate
CID 134839500
dimethyl 1',3'-ditert-butyl-6'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,5'-cyclohexa-1,3-diene]-1,2-dicarboxylate
CID 134839627
diethyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 135004837

Frequently Asked Questions

What is the IUPAC name of dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate?
The IUPAC name of dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate (CID 101223141) is dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate?
The canonical SMILES for dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)O[C@@H]2c3ccccc3C=CN12.
What is the InChIKey of dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate?
The InChIKey is TZWVGVWGVKDUQH-OEXUWWALSA-N. The full InChI is InChI=1S/C29H33NO6/c1-27(2,3)18-15-20(28(4,5)6)23(31)29(16-18)21(25(32)34-7)22(26(33)35-8)30-14-13-17-11-9-10-12-19(17)24(30)36-29/h9-16,24H,1-8H3/t24-,29?/m1/s1.
What are the key properties of dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate?
dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate has a molecular weight of 491.58 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate is sourced from PubChem (CID 101223141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).