(4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate

C20H17BrO6 — CID 11350982

IUPAC(4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
SMILESCO[C@]12O[C@H](C(=O)c3ccccc31)[C@@](C)(C(=O)OCc1ccc(Br)cc1)O2
InChIInChI=1S/C20H17BrO6/c1-19(18(23)25-11-12-7-9-13(21)10-8-12)17-16(22)14-5-3-4-6-15(14)20(24-2,26-17)27-19/h3-10,17H,11H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyJWXIIDYLIDVCST-HOJAQTOUSA-N
MW433.25 g/mol
LogP3.32
Rot. Bonds4

About (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate

(4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate (PubChem CID 11350982) has the molecular formula C20H17BrO6 and a molecular weight of 433.25 g/mol. Its IUPAC name is (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
PubChem CID11350982
Molecular FormulaC20H17BrO6
Molecular Weight433.25 g/mol
Exact Mass432.02
IUPAC Name(4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
SMILESCO[C@]12O[C@H](C(=O)c3ccccc31)[C@@](C)(C(=O)OCc1ccc(Br)cc1)O2
InChIInChI=1S/C20H17BrO6/c1-19(18(23)25-11-12-7-9-13(21)10-8-12)17-16(22)14-5-3-4-6-15(14)20(24-2,26-17)27-19/h3-10,17H,11H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyJWXIIDYLIDVCST-HOJAQTOUSA-N
XLogP3.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
The IUPAC name of (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate (CID 11350982) is (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate is CO[C@]12O[C@H](C(=O)c3ccccc31)[C@@](C)(C(=O)OCc1ccc(Br)cc1)O2.
What is the InChIKey of (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
The InChIKey is JWXIIDYLIDVCST-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H17BrO6/c1-19(18(23)25-11-12-7-9-13(21)10-8-12)17-16(22)14-5-3-4-6-15(14)20(24-2,26-17)27-19/h3-10,17H,11H2,1-2H3/t17-,19+,20+/m1/s1.
What are the key properties of (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate?
(4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate has a molecular weight of 433.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (1S,9S,10S)-1-methoxy-10-methyl-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 11350982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).