(7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate

C21H19NO7 — CID 23263966

IUPAC(7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1O)C1(C(=O)c3ccc4c(c3C1O)OCO4)N(C)CC2
InChIInChI=1S/C21H19NO7/c1-10(23)29-16-7-11-5-6-22(2)21(13(11)8-14(16)24)19(25)12-3-4-15-18(28-9-27-15)17(12)20(21)26/h3-4,7-8,20,24,26H,5-6,9H2,1-2H3
InChIKeyFQNPZDDUQOHPLJ-UHFFFAOYSA-N
MW397.38 g/mol
LogP1.66
Rot. Bonds1

About (7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate

(7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate (PubChem CID 23263966) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is (7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate.

Molecular Properties

Compound Name(7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate
PubChem CID23263966
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name(7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1O)C1(C(=O)c3ccc4c(c3C1O)OCO4)N(C)CC2
InChIInChI=1S/C21H19NO7/c1-10(23)29-16-7-11-5-6-22(2)21(13(11)8-14(16)24)19(25)12-3-4-15-18(28-9-27-15)17(12)20(21)26/h3-4,7-8,20,24,26H,5-6,9H2,1-2H3
InChIKeyFQNPZDDUQOHPLJ-UHFFFAOYSA-N
XLogP1.66
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(5R,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 10948569
3,6-dihydroxy-7-methoxy-6'-methylspiro[3H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-1-one
CID 605278
(1S)-6-hydroxy-7-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
CID 23257568
(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
CID 629720
6,6'-dimethylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-ol
CID 14239500
16-hydroxy-11,12-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one
CID 132582339
13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[12.10.0.02,10.04,8.015,23.018,22]tetracosa-2,4(8),9,15(23),16,18(22)-hexaen-24-one
CID 163089169
9-hydroxy-6-methyl-7-oxo-8,9-dihydro-[1,3]dioxolo[4,5-f]quinoline-8-carboxamide
CID 141068722
(5S)-5-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol
CID 15690614
13-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-16-ol
CID 163004741

Frequently Asked Questions

What is the IUPAC name of (7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate?
The IUPAC name of (7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate (CID 23263966) is (7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate.
What is the SMILES notation for (7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate?
The canonical SMILES for (7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate is CC(=O)Oc1cc2c(cc1O)C1(C(=O)c3ccc4c(c3C1O)OCO4)N(C)CC2.
What is the InChIKey of (7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate?
The InChIKey is FQNPZDDUQOHPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-10(23)29-16-7-11-5-6-22(2)21(13(11)8-14(16)24)19(25)12-3-4-15-18(28-9-27-15)17(12)20(21)26/h3-4,7-8,20,24,26H,5-6,9H2,1-2H3.
What are the key properties of (7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate?
(7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate has a molecular weight of 397.38 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate is sourced from PubChem (CID 23263966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).