4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid

C48H50N2O12 — CID 161200832

IUPAC4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2cc3n(c2)C2(CCCCC2)C(=O)C(C(=O)CCC(=O)O)=C3O)cc1.COc1ccc(-c2ccn3c2C(O)=C(C(=O)CCC(=O)O)C(=O)C32CCCCC2)cc1
InChIInChI=1S/2C24H25NO6/c1-31-16-7-5-15(6-8-16)17-11-14-25-21(17)22(29)20(18(26)9-10-19(27)28)23(30)24(25)12-3-2-4-13-24;1-31-17-7-5-15(6-8-17)16-13-18-22(29)21(19(26)9-10-20(27)28)23(30)24(25(18)14-16)11-3-2-4-12-24/h5-8,11,14,29H,2-4,9-10,12-13H2,1H3,(H,27,28);5-8,13-14,29H,2-4,9-12H2,1H3,(H,27,28)
InChIKeyOXJWHDXNTMNRBH-UHFFFAOYSA-N
MW846.93 g/mol
LogP8.22
Rot. Bonds12

About 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid

4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid (PubChem CID 161200832) has the molecular formula C48H50N2O12 and a molecular weight of 846.93 g/mol. Its IUPAC name is 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid
PubChem CID161200832
Molecular FormulaC48H50N2O12
Molecular Weight846.93 g/mol
Exact Mass846.34
IUPAC Name4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2cc3n(c2)C2(CCCCC2)C(=O)C(C(=O)CCC(=O)O)=C3O)cc1.COc1ccc(-c2ccn3c2C(O)=C(C(=O)CCC(=O)O)C(=O)C32CCCCC2)cc1
InChIInChI=1S/2C24H25NO6/c1-31-16-7-5-15(6-8-16)17-11-14-25-21(17)22(29)20(18(26)9-10-19(27)28)23(30)24(25)12-3-2-4-13-24;1-31-17-7-5-15(6-8-17)16-13-18-22(29)21(19(26)9-10-20(27)28)23(30)24(25(18)14-16)11-3-2-4-12-24/h5-8,11,14,29H,2-4,9-10,12-13H2,1H3,(H,27,28);5-8,13-14,29H,2-4,9-12H2,1H3,(H,27,28)
InChIKeyOXJWHDXNTMNRBH-UHFFFAOYSA-N
XLogP8.22
TPSA211.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.93
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid (CID 161200832) is 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid is COc1ccc(-c2cc3n(c2)C2(CCCCC2)C(=O)C(C(=O)CCC(=O)O)=C3O)cc1.COc1ccc(-c2ccn3c2C(O)=C(C(=O)CCC(=O)O)C(=O)C32CCCCC2)cc1.
What is the InChIKey of 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid?
The InChIKey is OXJWHDXNTMNRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25NO6/c1-31-16-7-5-15(6-8-16)17-11-14-25-21(17)22(29)20(18(26)9-10-19(27)28)23(30)24(25)12-3-2-4-13-24;1-31-17-7-5-15(6-8-17)16-13-18-22(29)21(19(26)9-10-20(27)28)23(30)24(25(18)14-16)11-3-2-4-12-24/h5-8,11,14,29H,2-4,9-10,12-13H2,1H3,(H,27,28);5-8,13-14,29H,2-4,9-12H2,1H3,(H,27,28).
What are the key properties of 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid?
4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid has a molecular weight of 846.93 g/mol, XLogP of 8.22, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid is sourced from PubChem (CID 161200832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).