[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate

C26H29BrO6 — CID 134107982

IUPAC[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC(C)=O
InChIInChI=1S/C26H29BrO6/c1-13(28)32-24-15(27)7-14(8-18(24)31-6)21-22-16(29)9-25(2,3)11-19(22)33-20-12-26(4,5)10-17(30)23(20)21/h7-8,21H,9-12H2,1-6H3
InChIKeyJMJXHGVJZBMPMV-UHFFFAOYSA-N
MW517.42 g/mol
LogP5.78
Rot. Bonds3

About [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate

[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate (PubChem CID 134107982) has the molecular formula C26H29BrO6 and a molecular weight of 517.42 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate
PubChem CID134107982
Molecular FormulaC26H29BrO6
Molecular Weight517.42 g/mol
Exact Mass516.11
IUPAC Name[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC(C)=O
InChIInChI=1S/C26H29BrO6/c1-13(28)32-24-15(27)7-14(8-18(24)31-6)21-22-16(29)9-25(2,3)11-19(22)33-20-12-26(4,5)10-17(30)23(20)21/h7-8,21H,9-12H2,1-6H3
InChIKeyJMJXHGVJZBMPMV-UHFFFAOYSA-N
XLogP5.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate with MolForge

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Related Compounds

9-(3-bromo-4,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1116006
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1102746
9-(3-bromo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2272007
9-[3,5-dimethoxy-4-[[2,4,5-tris[[2,6-dimethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 122374577
2-[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126274136
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1034970
2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid
CID 1142683
2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
CID 1345443
9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126054538
methyl 2-amino-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 3535428
[2-bromo-4-(1,3-dioxolan-2-yl)-6-methoxyphenyl] acetate
CID 170874264
9-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2271198

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate?
The IUPAC name of [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate (CID 134107982) is [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate.
What is the SMILES notation for [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate?
The canonical SMILES for [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate is COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate?
The InChIKey is JMJXHGVJZBMPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrO6/c1-13(28)32-24-15(27)7-14(8-18(24)31-6)21-22-16(29)9-25(2,3)11-19(22)33-20-12-26(4,5)10-17(30)23(20)21/h7-8,21H,9-12H2,1-6H3.
What are the key properties of [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate?
[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate has a molecular weight of 517.42 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate is sourced from PubChem (CID 134107982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).