[(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate

C13H15BrO9S — CID 132579385

IUPAC[(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate
SMILESCOC1(OC)[C@@H]2C(=O)O[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H]4OC(=O)[C@@]1(Br)[C@@H]4[C@@H]32
InChIInChI=1S/C13H15BrO9S/c1-19-13(20-2)6-4-5-8(22-11(16)12(5,13)14)9(23-24(3,17)18)7(4)21-10(6)15/h4-9H,1-3H3/t4-,5-,6+,7+,8-,9-,12+/m1/s1
InChIKeyIRFYLHUUMMWQBP-DUAFSUFLSA-N
MW427.23 g/mol
LogP-0.82
Rot. Bonds4

About [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate

[(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate (PubChem CID 132579385) has the molecular formula C13H15BrO9S and a molecular weight of 427.23 g/mol. Its IUPAC name is [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate
PubChem CID132579385
Molecular FormulaC13H15BrO9S
Molecular Weight427.23 g/mol
Exact Mass425.96
IUPAC Name[(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate
SMILESCOC1(OC)[C@@H]2C(=O)O[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H]4OC(=O)[C@@]1(Br)[C@@H]4[C@@H]32
InChIInChI=1S/C13H15BrO9S/c1-19-13(20-2)6-4-5-8(22-11(16)12(5,13)14)9(23-24(3,17)18)7(4)21-10(6)15/h4-9H,1-3H3/t4-,5-,6+,7+,8-,9-,12+/m1/s1
InChIKeyIRFYLHUUMMWQBP-DUAFSUFLSA-N
XLogP-0.82
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate with MolForge

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Related Compounds

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CID 102330992
[(3R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] methanesulfonate
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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate?
The IUPAC name of [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate (CID 132579385) is [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate.
What is the SMILES notation for [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate?
The canonical SMILES for [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate is COC1(OC)[C@@H]2C(=O)O[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H]4OC(=O)[C@@]1(Br)[C@@H]4[C@@H]32.
What is the InChIKey of [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate?
The InChIKey is IRFYLHUUMMWQBP-DUAFSUFLSA-N. The full InChI is InChI=1S/C13H15BrO9S/c1-19-13(20-2)6-4-5-8(22-11(16)12(5,13)14)9(23-24(3,17)18)7(4)21-10(6)15/h4-9H,1-3H3/t4-,5-,6+,7+,8-,9-,12+/m1/s1.
What are the key properties of [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate?
[(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate has a molecular weight of 427.23 g/mol, XLogP of -0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6R,9S,10S,11R,12R)-4-bromo-5,5-dimethoxy-3,7-dioxo-2,8-dioxatetracyclo[7.2.1.04,11.06,10]dodecan-12-yl] methanesulfonate is sourced from PubChem (CID 132579385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).