(3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one

C22H21BrO3 — CID 146608753

IUPAC(3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@H]2c3c(C)c(OCc4cccc(Br)c4)cc(C)c3CC[C@@H]12
InChIInChI=1S/C22H21BrO3/c1-12-9-19(25-11-15-5-4-6-16(23)10-15)14(3)20-17(12)7-8-18-13(2)22(24)26-21(18)20/h4-6,9-10,18,21H,2,7-8,11H2,1,3H3/t18-,21+/m0/s1
InChIKeyMNINAUOKQCKKMG-GHTZIAJQSA-N
MW413.31 g/mol
LogP5.36
Rot. Bonds3

About (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one

(3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one (PubChem CID 146608753) has the molecular formula C22H21BrO3 and a molecular weight of 413.31 g/mol. Its IUPAC name is (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
PubChem CID146608753
Molecular FormulaC22H21BrO3
Molecular Weight413.31 g/mol
Exact Mass412.07
IUPAC Name(3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@H]2c3c(C)c(OCc4cccc(Br)c4)cc(C)c3CC[C@@H]12
InChIInChI=1S/C22H21BrO3/c1-12-9-19(25-11-15-5-4-6-16(23)10-15)14(3)20-17(12)7-8-18-13(2)22(24)26-21(18)20/h4-6,9-10,18,21H,2,7-8,11H2,1,3H3/t18-,21+/m0/s1
InChIKeyMNINAUOKQCKKMG-GHTZIAJQSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
CID 137409998
4-[(3-bromophenyl)methoxy]-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 63091001
(3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 137409914
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
5-[(3-bromophenyl)methoxy]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65454420
3-[(3-bromophenyl)methoxy]-2-methylaniline
CID 43437900
[3-[(5-bromo-2-methylphenoxy)methyl]phenyl]methanamine
CID 107283560
3-[(3-bromophenyl)methoxy]cyclohexan-1-one
CID 82826289
2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline
CID 82828789
7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
CID 127042315
1-bromo-3-[(3-ethylphenoxy)methyl]benzene
CID 60645294
ethyl 4-amino-2-[(3-bromophenyl)methoxy]benzoate
CID 106955208

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one (CID 146608753) is (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one is C=C1C(=O)O[C@H]2c3c(C)c(OCc4cccc(Br)c4)cc(C)c3CC[C@@H]12.
What is the InChIKey of (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is MNINAUOKQCKKMG-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H21BrO3/c1-12-9-19(25-11-15-5-4-6-16(23)10-15)14(3)20-17(12)7-8-18-13(2)22(24)26-21(18)20/h4-6,9-10,18,21H,2,7-8,11H2,1,3H3/t18-,21+/m0/s1.
What are the key properties of (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
(3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 413.31 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-8-[(3-bromophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 146608753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).