(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one

C21H21NO6 — CID 11731733

IUPAC(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
SMILESCOc1cc2c(cc1OC)[C@]1(C(=O)c3ccc4c(c3[C@@H]1O)OCO4)N(C)CC2
InChIInChI=1S/C21H21NO6/c1-22-7-6-11-8-15(25-2)16(26-3)9-13(11)21(22)19(23)12-4-5-14-18(28-10-27-14)17(12)20(21)24/h4-5,8-9,20,24H,6-7,10H2,1-3H3/t20-,21+/m0/s1
InChIKeyCSJAPFGQQAVKGU-LEWJYISDSA-N
MW383.40 g/mol
LogP2.05
Rot. Bonds2

About (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one

(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one (PubChem CID 11731733) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one.

Molecular Properties

Compound Name(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
PubChem CID11731733
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
SMILESCOc1cc2c(cc1OC)[C@]1(C(=O)c3ccc4c(c3[C@@H]1O)OCO4)N(C)CC2
InChIInChI=1S/C21H21NO6/c1-22-7-6-11-8-15(25-2)16(26-3)9-13(11)21(22)19(23)12-4-5-14-18(28-10-27-14)17(12)20(21)24/h4-5,8-9,20,24H,6-7,10H2,1-3H3/t20-,21+/m0/s1
InChIKeyCSJAPFGQQAVKGU-LEWJYISDSA-N
XLogP2.05
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one with MolForge

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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
(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
(7,8'-dihydroxy-2-methyl-6'-oxospiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-yl) acetate
CID 23263966
(1S)-6-hydroxy-7-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one
CID 23257568
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
(1R)-8'-hydroxy-6,7,7'-trimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,3'-isochromene]-1',4'-dione
CID 162962728
(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
17-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-18-ol
CID 9276
(5S)-5-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-4-ol
CID 15690614
21-hydroxy-16,17-dimethoxy-21-methyl-5,7-dioxa-13-azahexacyclo[12.7.3.01,13.02,10.04,8.015,20]tetracosa-2,4(8),9,15(20),16,18-hexaen-23-one
CID 102238610
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
(1S)-1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488

Frequently Asked Questions

What is the IUPAC name of (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one?
The IUPAC name of (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) is (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one.
What is the SMILES notation for (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one?
The canonical SMILES for (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one is COc1cc2c(cc1OC)[C@]1(C(=O)c3ccc4c(c3[C@@H]1O)OCO4)N(C)CC2.
What is the InChIKey of (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one?
The InChIKey is CSJAPFGQQAVKGU-LEWJYISDSA-N. The full InChI is InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(25-2)16(26-3)9-13(11)21(22)19(23)12-4-5-14-18(28-10-27-14)17(12)20(21)24/h4-5,8-9,20,24H,6-7,10H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one?
(1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one has a molecular weight of 383.40 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8'S)-8'-hydroxy-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one is sourced from PubChem (CID 11731733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).