7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one

C18H23NO3 — CID 146812994

IUPAC7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one
SMILESCC(=O)C1=C(O)c2ccc(C(C)(C)C)n2C2(CCCC2)C1=O
InChIInChI=1S/C18H23NO3/c1-11(20)14-15(21)12-7-8-13(17(2,3)4)19(12)18(16(14)22)9-5-6-10-18/h7-8,21H,5-6,9-10H2,1-4H3
InChIKeyMWOANPDZRWUHSU-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.50
Rot. Bonds1

About 7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one

7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one (PubChem CID 146812994) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one.

Molecular Properties

Compound Name7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one
PubChem CID146812994
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one
SMILESCC(=O)C1=C(O)c2ccc(C(C)(C)C)n2C2(CCCC2)C1=O
InChIInChI=1S/C18H23NO3/c1-11(20)14-15(21)12-7-8-13(17(2,3)4)19(12)18(16(14)22)9-5-6-10-18/h7-8,21H,5-6,9-10H2,1-4H3
InChIKeyMWOANPDZRWUHSU-UHFFFAOYSA-N
XLogP3.50
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one?
The IUPAC name of 7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one (CID 146812994) is 7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one.
What is the SMILES notation for 7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one?
The canonical SMILES for 7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one is CC(=O)C1=C(O)c2ccc(C(C)(C)C)n2C2(CCCC2)C1=O.
What is the InChIKey of 7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one?
The InChIKey is MWOANPDZRWUHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-11(20)14-15(21)12-7-8-13(17(2,3)4)19(12)18(16(14)22)9-5-6-10-18/h7-8,21H,5-6,9-10H2,1-4H3.
What are the key properties of 7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one?
7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one has a molecular weight of 301.39 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-acetyl-3'-tert-butyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one is sourced from PubChem (CID 146812994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).