ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate

C23H21NO5 — CID 11349847

IUPACethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2O[C@](c3ccccc3)(CCC2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H21NO5/c1-2-28-20(26)18-19-17(25)12-13-22(29-19,14-8-4-3-5-9-14)23(18)15-10-6-7-11-16(15)24-21(23)27/h3-11,18-19H,2,12-13H2,1H3,(H,24,27)/t18-,19-,22-,23+/m0/s1
InChIKeyDFTQTJAQRQTISG-DHNNRRLOSA-N
MW391.42 g/mol
LogP2.71
Rot. Bonds3

About ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate

ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate (PubChem CID 11349847) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate
PubChem CID11349847
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Nameethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2O[C@](c3ccccc3)(CCC2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H21NO5/c1-2-28-20(26)18-19-17(25)12-13-22(29-19,14-8-4-3-5-9-14)23(18)15-10-6-7-11-16(15)24-21(23)27/h3-11,18-19H,2,12-13H2,1H3,(H,24,27)/t18-,19-,22-,23+/m0/s1
InChIKeyDFTQTJAQRQTISG-DHNNRRLOSA-N
XLogP2.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate?
The IUPAC name of ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate (CID 11349847) is ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate.
What is the SMILES notation for ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate?
The canonical SMILES for ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate is CCOC(=O)[C@@H]1[C@H]2O[C@](c3ccccc3)(CCC2=O)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate?
The InChIKey is DFTQTJAQRQTISG-DHNNRRLOSA-N. The full InChI is InChI=1S/C23H21NO5/c1-2-28-20(26)18-19-17(25)12-13-22(29-19,14-8-4-3-5-9-14)23(18)15-10-6-7-11-16(15)24-21(23)27/h3-11,18-19H,2,12-13H2,1H3,(H,24,27)/t18-,19-,22-,23+/m0/s1.
What are the key properties of ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate?
ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3R,5'R,6'S)-2,4'-dioxo-1'-phenylspiro[1H-indole-3,7'-8-oxabicyclo[3.2.1]octane]-6'-carboxylate is sourced from PubChem (CID 11349847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).