(1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione

C21H21NO7 — CID 162962728

IUPAC(1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione
SMILESCOc1cc2c(cc1OC)[C@]1(OC(=O)c3c(ccc(OC)c3O)C1=O)N(C)CC2
InChIInChI=1S/C21H21NO7/c1-22-8-7-11-9-15(27-3)16(28-4)10-13(11)21(22)19(24)12-5-6-14(26-2)18(23)17(12)20(25)29-21/h5-6,9-10,23H,7-8H2,1-4H3/t21-/m1/s1
InChIKeyZCYKZKHWXPZUDQ-OAQYLSRUSA-N
MW399.40 g/mol
LogP2.11
Rot. Bonds3

About (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione

(1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione (PubChem CID 162962728) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione.

Molecular Properties

Compound Name(1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione
PubChem CID162962728
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name(1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione
SMILESCOc1cc2c(cc1OC)[C@]1(OC(=O)c3c(ccc(OC)c3O)C1=O)N(C)CC2
InChIInChI=1S/C21H21NO7/c1-22-8-7-11-9-15(27-3)16(28-4)10-13(11)21(22)19(24)12-5-6-14(26-2)18(23)17(12)20(25)29-21/h5-6,9-10,23H,7-8H2,1-4H3/t21-/m1/s1
InChIKeyZCYKZKHWXPZUDQ-OAQYLSRUSA-N
XLogP2.11
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione with MolForge

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Related Compounds

(1S)-6-hydroxy-7-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
CID 23257568
8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 14218066
(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 11731733
4-hydroxy-5-methoxy-2-benzofuran-1,3-dione
CID 54295752
(4-ethoxy-6',7'-dimethoxy-2'-methyl-3-oxospiro[1H-indene-2,1'-3,4-dihydroisoquinoline]-5-yl) acetate
CID 633373
6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinolin-7-amine
CID 142365913
3-methoxy-9,10-dihydrophenanthrene-4,5-diol
CID 11499706
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid
CID 87554690
1-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-14,21-dione
CID 15089360
8-(2,4-dimethoxyphenyl)-6-methoxy-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 71280828
2-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-5-methoxyisoindole-1,3-dione
CID 143767889
(8S,19R)-17-hydroxy-16-methoxy-9-oxa-11-azapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,14,16-hexaen-10-one
CID 155810326

Frequently Asked Questions

What is the IUPAC name of (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione?
The IUPAC name of (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione (CID 162962728) is (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione.
What is the SMILES notation for (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione?
The canonical SMILES for (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione is COc1cc2c(cc1OC)[C@]1(OC(=O)c3c(ccc(OC)c3O)C1=O)N(C)CC2.
What is the InChIKey of (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione?
The InChIKey is ZCYKZKHWXPZUDQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21NO7/c1-22-8-7-11-9-15(27-3)16(28-4)10-13(11)21(22)19(24)12-5-6-14(26-2)18(23)17(12)20(25)29-21/h5-6,9-10,23H,7-8H2,1-4H3/t21-/m1/s1.
What are the key properties of (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione?
(1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione has a molecular weight of 399.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione is sourced from PubChem (CID 162962728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).