(2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione

C25H20ClNO7 — CID 125430592

IUPAC(2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(=O)c2c(nc3cc4c(cc3c2C)OCO4)C[C@H]1C
InChIInChI=1S/C25H20ClNO7/c1-10-5-14-19(11(2)12-6-15-16(33-9-32-15)7-13(12)27-14)23(28)25(10)24(29)20-17(30-3)8-18(31-4)21(26)22(20)34-25/h6-8,10H,5,9H2,1-4H3/t10-,25+/m1/s1
InChIKeyRQQQHRCDGYOEST-JUTIIYIPSA-N
MW481.89 g/mol
LogP4.33
Rot. Bonds2

About (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione

(2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione (PubChem CID 125430592) has the molecular formula C25H20ClNO7 and a molecular weight of 481.89 g/mol. Its IUPAC name is (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione.

Molecular Properties

Compound Name(2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione
PubChem CID125430592
Molecular FormulaC25H20ClNO7
Molecular Weight481.89 g/mol
Exact Mass481.09
IUPAC Name(2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(=O)c2c(nc3cc4c(cc3c2C)OCO4)C[C@H]1C
InChIInChI=1S/C25H20ClNO7/c1-10-5-14-19(11(2)12-6-15-16(33-9-32-15)7-13(12)27-14)23(28)25(10)24(29)20-17(30-3)8-18(31-4)21(26)22(20)34-25/h6-8,10H,5,9H2,1-4H3/t10-,25+/m1/s1
InChIKeyRQQQHRCDGYOEST-JUTIIYIPSA-N
XLogP4.33
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.89
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione with MolForge

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Related Compounds

(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223
(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 14565584
7-chloro-3'-(dimethylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092582
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
propan-2-yl (2S,7'S)-7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
CID 73330768
propan-2-yl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-2'-carboxylate
CID 118254089
7-chloro-4,6-dimethoxy-3'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
CID 629676
7-chloro-4,6-dimethoxy-1',8'-dimethyl-3'-(2-oxopropyl)spiro[1-benzofuran-2,7'-8,9-dihydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 163094021
(2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione
CID 73332239
(2S,5'S,8'R)-5'-(1,3-benzodioxol-5-yl)-7-chloro-4,6-dimethoxy-1',3',8'-trimethylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 125427743
(2S,3'E,5'R)-7-chloro-3'-(dimethylhydrazinylidene)-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 25171848

Frequently Asked Questions

What is the IUPAC name of (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione?
The IUPAC name of (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione (CID 125430592) is (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione.
What is the SMILES notation for (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione?
The canonical SMILES for (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(=O)c2c(nc3cc4c(cc3c2C)OCO4)C[C@H]1C.
What is the InChIKey of (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione?
The InChIKey is RQQQHRCDGYOEST-JUTIIYIPSA-N. The full InChI is InChI=1S/C25H20ClNO7/c1-10-5-14-19(11(2)12-6-15-16(33-9-32-15)7-13(12)27-14)23(28)25(10)24(29)20-17(30-3)8-18(31-4)21(26)22(20)34-25/h6-8,10H,5,9H2,1-4H3/t10-,25+/m1/s1.
What are the key properties of (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione?
(2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione has a molecular weight of 481.89 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7'R)-7-chloro-4,6-dimethoxy-7',10'-dimethylspiro[1-benzofuran-2,8'-6,7-dihydro-[1,3]benzodioxolo[5,6-b]quinoline]-3,9'-dione is sourced from PubChem (CID 125430592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).