7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one

C42H42N2O6 — CID 160780096

IUPAC7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one
SMILESCC(=O)C1=C(O)c2c(-c3ccccc3)ccn2C2(CCCCC2)C1=O.CC(=O)C1=C(O)c2cc(-c3ccccc3)cn2C2(CCCCC2)C1=O
InChIInChI=1S/2C21H21NO3/c1-14(23)17-19(24)18-16(15-8-4-2-5-9-15)10-13-22(18)21(20(17)25)11-6-3-7-12-21;1-14(23)18-19(24)17-12-16(15-8-4-2-5-9-15)13-22(17)21(20(18)25)10-6-3-7-11-21/h2,4-5,8-10,13,24H,3,6-7,11-12H2,1H3;2,4-5,8-9,12-13,24H,3,6-7,10-11H2,1H3
InChIKeyNYTZBQARDHRGNO-UHFFFAOYSA-N
MW670.81 g/mol
LogP8.51
Rot. Bonds4

About 7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one

7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one (PubChem CID 160780096) has the molecular formula C42H42N2O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is 7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one.

Molecular Properties

Compound Name7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one
PubChem CID160780096
Molecular FormulaC42H42N2O6
Molecular Weight670.81 g/mol
Exact Mass670.30
IUPAC Name7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one
SMILESCC(=O)C1=C(O)c2c(-c3ccccc3)ccn2C2(CCCCC2)C1=O.CC(=O)C1=C(O)c2cc(-c3ccccc3)cn2C2(CCCCC2)C1=O
InChIInChI=1S/2C21H21NO3/c1-14(23)17-19(24)18-16(15-8-4-2-5-9-15)10-13-22(18)21(20(17)25)11-6-3-7-12-21;1-14(23)18-19(24)17-12-16(15-8-4-2-5-9-15)13-22(17)21(20(18)25)10-6-3-7-11-21/h2,4-5,8-10,13,24H,3,6-7,11-12H2,1H3;2,4-5,8-9,12-13,24H,3,6-7,10-11H2,1H3
InChIKeyNYTZBQARDHRGNO-UHFFFAOYSA-N
XLogP8.51
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one?
The IUPAC name of 7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one (CID 160780096) is 7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one.
What is the SMILES notation for 7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one?
The canonical SMILES for 7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one is CC(=O)C1=C(O)c2c(-c3ccccc3)ccn2C2(CCCCC2)C1=O.CC(=O)C1=C(O)c2cc(-c3ccccc3)cn2C2(CCCCC2)C1=O.
What is the InChIKey of 7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one?
The InChIKey is NYTZBQARDHRGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21NO3/c1-14(23)17-19(24)18-16(15-8-4-2-5-9-15)10-13-22(18)21(20(17)25)11-6-3-7-12-21;1-14(23)18-19(24)17-12-16(15-8-4-2-5-9-15)13-22(17)21(20(18)25)10-6-3-7-11-21/h2,4-5,8-10,13,24H,3,6-7,11-12H2,1H3;2,4-5,8-9,12-13,24H,3,6-7,10-11H2,1H3.
What are the key properties of 7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one?
7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one has a molecular weight of 670.81 g/mol, XLogP of 8.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-acetyl-8'-hydroxy-1'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one;7'-acetyl-8'-hydroxy-2'-phenylspiro[cyclohexane-1,5'-indolizine]-6'-one is sourced from PubChem (CID 160780096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).