methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C15H21BrO5 — CID 11783373

IUPACmethyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H]2C(=O)C(OC)(OC)[C@@H](C(Br)=C2C)[C@@H]1C
InChIInChI=1S/C15H21BrO5/c1-7-9-12(17)15(20-5,21-6)10(11(7)16)8(2)14(9,3)13(18)19-4/h8-10H,1-6H3/t8-,9-,10+,14+/m0/s1
InChIKeyDLSCXBYFVOEUAW-LFNDISMMSA-N
MW361.23 g/mol
LogP2.29
Rot. Bonds3

About methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 11783373) has the molecular formula C15H21BrO5 and a molecular weight of 361.23 g/mol. Its IUPAC name is methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID11783373
Molecular FormulaC15H21BrO5
Molecular Weight361.23 g/mol
Exact Mass360.06
IUPAC Namemethyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H]2C(=O)C(OC)(OC)[C@@H](C(Br)=C2C)[C@@H]1C
InChIInChI=1S/C15H21BrO5/c1-7-9-12(17)15(20-5,21-6)10(11(7)16)8(2)14(9,3)13(18)19-4/h8-10H,1-6H3/t8-,9-,10+,14+/m0/s1
InChIKeyDLSCXBYFVOEUAW-LFNDISMMSA-N
XLogP2.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 11783373) is methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@@]1(C)[C@@H]2C(=O)C(OC)(OC)[C@@H](C(Br)=C2C)[C@@H]1C.
What is the InChIKey of methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is DLSCXBYFVOEUAW-LFNDISMMSA-N. The full InChI is InChI=1S/C15H21BrO5/c1-7-9-12(17)15(20-5,21-6)10(11(7)16)8(2)14(9,3)13(18)19-4/h8-10H,1-6H3/t8-,9-,10+,14+/m0/s1.
What are the key properties of methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 361.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4S)-5-bromo-8,8-dimethoxy-2,3,6-trimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 11783373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).