6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one

C24H27NO5 — CID 5143313

IUPAC6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one
SMILESCc1coc2cc3oc(=O)c(CC(=O)N4CCC5(O)CCCCC5C4)c(C)c3cc12
InChIInChI=1S/C24H27NO5/c1-14-13-29-20-11-21-18(9-17(14)20)15(2)19(23(27)30-21)10-22(26)25-8-7-24(28)6-4-3-5-16(24)12-25/h9,11,13,16,28H,3-8,10,12H2,1-2H3
InChIKeyOBBYMWBLBQQRLE-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.85
Rot. Bonds2

About 6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one

6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one (PubChem CID 5143313) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one
PubChem CID5143313
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one
SMILESCc1coc2cc3oc(=O)c(CC(=O)N4CCC5(O)CCCCC5C4)c(C)c3cc12
InChIInChI=1S/C24H27NO5/c1-14-13-29-20-11-21-18(9-17(14)20)15(2)19(23(27)30-21)10-22(26)25-8-7-24(28)6-4-3-5-16(24)12-25/h9,11,13,16,28H,3-8,10,12H2,1-2H3
InChIKeyOBBYMWBLBQQRLE-UHFFFAOYSA-N
XLogP3.85
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one (CID 5143313) is 6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one is Cc1coc2cc3oc(=O)c(CC(=O)N4CCC5(O)CCCCC5C4)c(C)c3cc12.
What is the InChIKey of 6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one?
The InChIKey is OBBYMWBLBQQRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-14-13-29-20-11-21-18(9-17(14)20)15(2)19(23(27)30-21)10-22(26)25-8-7-24(28)6-4-3-5-16(24)12-25/h9,11,13,16,28H,3-8,10,12H2,1-2H3.
What are the key properties of 6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one?
6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one has a molecular weight of 409.48 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 5143313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).