ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate

C21H19N3O8 — CID 41397599

IUPACethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)N(CC(N)=O)c1ccccc12
InChIInChI=1S/C21H19N3O8/c1-2-30-19(28)15-18(23)32-16-13(26)7-10(9-25)31-17(16)21(15)11-5-3-4-6-12(11)24(20(21)29)8-14(22)27/h3-7,25H,2,8-9,23H2,1H3,(H2,22,27)/t21-/m1/s1
InChIKeyNHAUEYYHXBIUBE-OAQYLSRUSA-N
MW441.40 g/mol
LogP-0.62
Rot. Bonds5

About ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate

ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate (PubChem CID 41397599) has the molecular formula C21H19N3O8 and a molecular weight of 441.40 g/mol. Its IUPAC name is ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate
PubChem CID41397599
Molecular FormulaC21H19N3O8
Molecular Weight441.40 g/mol
Exact Mass441.12
IUPAC Nameethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)N(CC(N)=O)c1ccccc12
InChIInChI=1S/C21H19N3O8/c1-2-30-19(28)15-18(23)32-16-13(26)7-10(9-25)31-17(16)21(15)11-5-3-4-6-12(11)24(20(21)29)8-14(22)27/h3-7,25H,2,8-9,23H2,1H3,(H2,22,27)/t21-/m1/s1
InChIKeyNHAUEYYHXBIUBE-OAQYLSRUSA-N
XLogP-0.62
TPSA175.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate with MolForge

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Related Compounds

methyl 2'-amino-1-benzyl-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate
CID 23475751
diethyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1394847
ethyl 2-amino-1'-(2-ethoxy-2-oxoethyl)-7-methyl-2',5-dioxospiro[6H-pyrano[3,2-c]pyridine-4,3'-indole]-3-carboxylate
CID 18886426
3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273074
3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075
ethyl (4R)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 1418012
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215541
3-O'-ethyl 5-O'-methyl (3S)-2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215521
3-O'-butyl 5-O'-propan-2-yl 2'-amino-1-(2-ethoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3361867
ethyl (3R)-5'-acetyl-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1215544
ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29093481
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215547

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate?
The IUPAC name of ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate (CID 41397599) is ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate.
What is the SMILES notation for ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate?
The canonical SMILES for ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate is CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)N(CC(N)=O)c1ccccc12.
What is the InChIKey of ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate?
The InChIKey is NHAUEYYHXBIUBE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N3O8/c1-2-30-19(28)15-18(23)32-16-13(26)7-10(9-25)31-17(16)21(15)11-5-3-4-6-12(11)24(20(21)29)8-14(22)27/h3-7,25H,2,8-9,23H2,1H3,(H2,22,27)/t21-/m1/s1.
What are the key properties of ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate?
ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate has a molecular weight of 441.40 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2'-amino-1-(2-amino-2-oxoethyl)-6'-(hydroxymethyl)-2,8'-dioxospiro[indole-3,4'-pyrano[3,2-b]pyran]-3'-carboxylate is sourced from PubChem (CID 41397599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).