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

C17H17NO6 — CID 134945197

IUPAC(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid
SMILESCON1C(=O)C2(C[C@H](C(=O)O)C3COC2C(=O)C3)c2ccccc21
InChIInChI=1S/C17H17NO6/c1-23-18-12-5-3-2-4-11(12)17(16(18)22)7-10(15(20)21)9-6-13(19)14(17)24-8-9/h2-5,9-10,14H,6-8H2,1H3,(H,20,21)/t9?,10-,14?,17?/m0/s1
InChIKeyLSTSEZAAJWASBC-FMSRYIIMSA-N
MW331.32 g/mol
LogP0.91
Rot. Bonds2

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

(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid (PubChem CID 134945197) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid
PubChem CID134945197
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid
SMILESCON1C(=O)C2(C[C@H](C(=O)O)C3COC2C(=O)C3)c2ccccc21
InChIInChI=1S/C17H17NO6/c1-23-18-12-5-3-2-4-11(12)17(16(18)22)7-10(15(20)21)9-6-13(19)14(17)24-8-9/h2-5,9-10,14H,6-8H2,1H3,(H,20,21)/t9?,10-,14?,17?/m0/s1
InChIKeyLSTSEZAAJWASBC-FMSRYIIMSA-N
XLogP0.91
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide
CID 56649743
(1S,2S,4S,6R,7R,8S,11S)-6-ethyl-11-hydroxy-6-(hydroxymethyl)-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
CID 162972463
[6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate
CID 72983822
(1R,2S,4S,6R,7R,8R)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
CID 132522400
1-methoxy-3,3-diphenylindol-2-one
CID 156782915
6-[1-(furan-2-yl)prop-1-en-2-yl]-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 162929346
benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate
CID 132522399
1'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
CID 141172318
(1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 162906885
1-methoxyspiro[indole-3,3'-pyrrolidine]-2-one
CID 90695133
tert-butyl (4R,5S)-1'-methyl-2-oxo-5-phenylspiro[1,3-oxazolidine-4,3'-2H-indole]-3-carboxylate
CID 138977780
6-acetyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 74930285

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid?
The IUPAC name of (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid (CID 134945197) is (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid.
What is the SMILES notation for (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid?
The canonical SMILES for (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid is CON1C(=O)C2(C[C@H](C(=O)O)C3COC2C(=O)C3)c2ccccc21.
What is the InChIKey of (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid?
The InChIKey is LSTSEZAAJWASBC-FMSRYIIMSA-N. The full InChI is InChI=1S/C17H17NO6/c1-23-18-12-5-3-2-4-11(12)17(16(18)22)7-10(15(20)21)9-6-13(19)14(17)24-8-9/h2-5,9-10,14H,6-8H2,1H3,(H,20,21)/t9?,10-,14?,17?/m0/s1.
What are the key properties of (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid?
(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid is sourced from PubChem (CID 134945197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).