ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate

C22H23NO6 — CID 139095845

IUPACethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate
SMILESCCOC(=O)[C@@H]1C2=C(CC(C)(C)CC2=O)O[C@@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C22H23NO6/c1-5-28-19(26)18-17-15(25)10-21(3,4)11-16(17)29-22(18)13-8-6-7-9-14(13)23(12(2)24)20(22)27/h6-9,18H,5,10-11H2,1-4H3/t18-,22+/m0/s1
InChIKeyCOWXXEPHPNIZNJ-PGRDOPGGSA-N
MW397.43 g/mol
LogP2.63
Rot. Bonds2

About ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate

ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate (PubChem CID 139095845) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate
PubChem CID139095845
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate
SMILESCCOC(=O)[C@@H]1C2=C(CC(C)(C)CC2=O)O[C@@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C22H23NO6/c1-5-28-19(26)18-17-15(25)10-21(3,4)11-16(17)29-22(18)13-8-6-7-9-14(13)23(12(2)24)20(22)27/h6-9,18H,5,10-11H2,1-4H3/t18-,22+/m0/s1
InChIKeyCOWXXEPHPNIZNJ-PGRDOPGGSA-N
XLogP2.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate?
The IUPAC name of ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate (CID 139095845) is ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate is CCOC(=O)[C@@H]1C2=C(CC(C)(C)CC2=O)O[C@@]12C(=O)N(C(C)=O)c1ccccc12.
What is the InChIKey of ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate?
The InChIKey is COWXXEPHPNIZNJ-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H23NO6/c1-5-28-19(26)18-17-15(25)10-21(3,4)11-16(17)29-22(18)13-8-6-7-9-14(13)23(12(2)24)20(22)27/h6-9,18H,5,10-11H2,1-4H3/t18-,22+/m0/s1.
What are the key properties of ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate?
ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1'-acetyl-6,6-dimethyl-2',4-dioxospiro[5,7-dihydro-3H-1-benzofuran-2,3'-indole]-3-carboxylate is sourced from PubChem (CID 139095845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).