prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate

C20H21NO6 — CID 134945196

IUPACprop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate
SMILESC=CCOC(=O)[C@H]1CC2(C(=O)N(OC)c3ccccc32)C2OCC1CC2=O
InChIInChI=1S/C20H21NO6/c1-3-8-26-18(23)13-10-20(17-16(22)9-12(13)11-27-17)14-6-4-5-7-15(14)21(25-2)19(20)24/h3-7,12-13,17H,1,8-11H2,2H3/t12?,13-,17?,20?/m0/s1
InChIKeyCDCYSCUZRLNZGR-LQZRMZRBSA-N
MW371.39 g/mol
LogP1.56
Rot. Bonds4

About prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate

prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate (PubChem CID 134945196) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate
PubChem CID134945196
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Nameprop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate
SMILESC=CCOC(=O)[C@H]1CC2(C(=O)N(OC)c3ccccc32)C2OCC1CC2=O
InChIInChI=1S/C20H21NO6/c1-3-8-26-18(23)13-10-20(17-16(22)9-12(13)11-27-17)14-6-4-5-7-15(14)21(25-2)19(20)24/h3-7,12-13,17H,1,8-11H2,2H3/t12?,13-,17?,20?/m0/s1
InChIKeyCDCYSCUZRLNZGR-LQZRMZRBSA-N
XLogP1.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate?
The IUPAC name of prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate (CID 134945196) is prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate is C=CCOC(=O)[C@H]1CC2(C(=O)N(OC)c3ccccc32)C2OCC1CC2=O.
What is the InChIKey of prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate?
The InChIKey is CDCYSCUZRLNZGR-LQZRMZRBSA-N. The full InChI is InChI=1S/C20H21NO6/c1-3-8-26-18(23)13-10-20(17-16(22)9-12(13)11-27-17)14-6-4-5-7-15(14)21(25-2)19(20)24/h3-7,12-13,17H,1,8-11H2,2H3/t12?,13-,17?,20?/m0/s1.
What are the key properties of prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate?
prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylate is sourced from PubChem (CID 134945196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).