(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid

C32H32Cl2N2O6 — CID 11606899

IUPAC(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H21NO4.C14H11Cl2NO2/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h3-4,13,16,21H,5-9H2,1-2H3;1-7,17H,8H2,(H,18,19)/t13-,16+,17+,18-;/m1./s1
InChIKeyHQPOFPIMNPTSKA-RKXJKUSZSA-N
MW611.52 g/mol
LogP5.41
Rot. Bonds5

About (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid (PubChem CID 11606899) has the molecular formula C32H32Cl2N2O6 and a molecular weight of 611.52 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid
PubChem CID11606899
Molecular FormulaC32H32Cl2N2O6
Molecular Weight611.52 g/mol
Exact Mass610.16
IUPAC Name(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H21NO4.C14H11Cl2NO2/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h3-4,13,16,21H,5-9H2,1-2H3;1-7,17H,8H2,(H,18,19)/t13-,16+,17+,18-;/m1./s1
InChIKeyHQPOFPIMNPTSKA-RKXJKUSZSA-N
XLogP5.41
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.52
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-aminopropanoic acid
CID 161198004
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hexanoic acid
CID 174859174
[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
(4S,4aR,7aS)-3-benzyl-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538723
3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propanoic acid
CID 121338075
(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69301035

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid?
The IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid (CID 11606899) is (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid.
What is the SMILES notation for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid?
The canonical SMILES for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid is COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid?
The InChIKey is HQPOFPIMNPTSKA-RKXJKUSZSA-N. The full InChI is InChI=1S/C18H21NO4.C14H11Cl2NO2/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h3-4,13,16,21H,5-9H2,1-2H3;1-7,17H,8H2,(H,18,19)/t13-,16+,17+,18-;/m1./s1.
What are the key properties of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid?
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid has a molecular weight of 611.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[2-(2,6-dichloroanilino)phenyl]acetic acid is sourced from PubChem (CID 11606899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).