methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate

C18H19NO7 — CID 53493940

IUPACmethyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate
SMILESCOC(=O)[C@@]12OC(C)(C)O[C@@H]1[C@H]1COC3(Nc4ccccc4C3=O)C2O1
InChIInChI=1S/C18H19NO7/c1-16(2)25-13-11-8-23-18(12(20)9-6-4-5-7-10(9)19-18)14(24-11)17(13,26-16)15(21)22-3/h4-7,11,13-14,19H,8H2,1-3H3/t11-,13-,14?,17-,18?/m1/s1
InChIKeyDLPSWFQKNDNSQC-BHRJFFJISA-N
MW361.35 g/mol
LogP0.85
Rot. Bonds1

About methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate

methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate (PubChem CID 53493940) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate
PubChem CID53493940
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Namemethyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate
SMILESCOC(=O)[C@@]12OC(C)(C)O[C@@H]1[C@H]1COC3(Nc4ccccc4C3=O)C2O1
InChIInChI=1S/C18H19NO7/c1-16(2)25-13-11-8-23-18(12(20)9-6-4-5-7-10(9)19-18)14(24-11)17(13,26-16)15(21)22-3/h4-7,11,13-14,19H,8H2,1-3H3/t11-,13-,14?,17-,18?/m1/s1
InChIKeyDLPSWFQKNDNSQC-BHRJFFJISA-N
XLogP0.85
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate?
The IUPAC name of methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate (CID 53493940) is methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate.
What is the SMILES notation for methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate?
The canonical SMILES for methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate is COC(=O)[C@@]12OC(C)(C)O[C@@H]1[C@H]1COC3(Nc4ccccc4C3=O)C2O1.
What is the InChIKey of methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate?
The InChIKey is DLPSWFQKNDNSQC-BHRJFFJISA-N. The full InChI is InChI=1S/C18H19NO7/c1-16(2)25-13-11-8-23-18(12(20)9-6-4-5-7-10(9)19-18)14(24-11)17(13,26-16)15(21)22-3/h4-7,11,13-14,19H,8H2,1-3H3/t11-,13-,14?,17-,18?/m1/s1.
What are the key properties of methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate?
methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'R,6'R,7'R)-4',4'-dimethyl-3-oxospiro[1H-indole-2,10'-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane]-2'-carboxylate is sourced from PubChem (CID 53493940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).