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

C23H25BrO4 — CID 137409914

IUPAC(3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCOCC1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4Br)cc(C)c3CC[C@@H]12
InChIInChI=1S/C23H25BrO4/c1-13-10-20(27-11-15-6-4-5-7-19(15)24)14(2)21-16(13)8-9-17-18(12-26-3)23(25)28-22(17)21/h4-7,10,17-18,22H,8-9,11-12H2,1-3H3/t17-,18?,22+/m0/s1
InChIKeyIACPYESVQAFSSQ-UMJFLEMOSA-N
MW445.35 g/mol
LogP5.07
Rot. Bonds5

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

(3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 137409914) has the molecular formula C23H25BrO4 and a molecular weight of 445.35 g/mol. Its IUPAC name is (3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID137409914
Molecular FormulaC23H25BrO4
Molecular Weight445.35 g/mol
Exact Mass444.09
IUPAC Name(3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCOCC1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4Br)cc(C)c3CC[C@@H]12
InChIInChI=1S/C23H25BrO4/c1-13-10-20(27-11-15-6-4-5-7-19(15)24)14(2)21-16(13)8-9-17-18(12-26-3)23(25)28-22(17)21/h4-7,10,17-18,22H,8-9,11-12H2,1-3H3/t17-,18?,22+/m0/s1
InChIKeyIACPYESVQAFSSQ-UMJFLEMOSA-N
XLogP5.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 137409979
ethyl (2R)-1-[3-[(9bR)-8-[(2-fluorophenyl)methoxy]-6,9-dimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-3-yl]propyl]pyrrolidine-2-carboxylate
CID 146608854
3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal
CID 166999094
4-[(2-bromophenyl)methoxy]-2,5-dimethylaniline
CID 55158064
(3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
CID 137409998
2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal
CID 166999085
2-[(1R)-7-[(2-fluorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-(methylamino)propanal
CID 146609659
3-[(2-bromophenyl)methoxy]-4-methylaniline
CID 43520223
5-[(2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 65456345
5-[(2-bromophenyl)methoxy]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65456121
4-[(2-bromophenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 63091043
[(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate
CID 166998846

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (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) is (3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is COCC1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4Br)cc(C)c3CC[C@@H]12.
What is the InChIKey of (3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is IACPYESVQAFSSQ-UMJFLEMOSA-N. The full InChI is InChI=1S/C23H25BrO4/c1-13-10-20(27-11-15-6-4-5-7-19(15)24)14(2)21-16(13)8-9-17-18(12-26-3)23(25)28-22(17)21/h4-7,10,17-18,22H,8-9,11-12H2,1-3H3/t17-,18?,22+/m0/s1.
What are the key properties of (3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 445.35 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 137409914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).