methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate

C16H13BrO5 — CID 72736692

IUPACmethyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OC3=C(C(=O)CC3)[C@H]1c1cc(Br)ccc1O2
InChIInChI=1S/C16H13BrO5/c1-20-15(19)14-12-8-6-7(17)2-4-10(8)21-16(14)22-11-5-3-9(18)13(11)12/h2,4,6,12,14,16H,3,5H2,1H3/t12-,14-,16+/m1/s1
InChIKeyHANHEBAMDQYKDX-XPKDYRNWSA-N
MW365.18 g/mol
LogP2.69
Rot. Bonds1

About methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate

methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate (PubChem CID 72736692) has the molecular formula C16H13BrO5 and a molecular weight of 365.18 g/mol. Its IUPAC name is methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate
PubChem CID72736692
Molecular FormulaC16H13BrO5
Molecular Weight365.18 g/mol
Exact Mass363.99
IUPAC Namemethyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OC3=C(C(=O)CC3)[C@H]1c1cc(Br)ccc1O2
InChIInChI=1S/C16H13BrO5/c1-20-15(19)14-12-8-6-7(17)2-4-10(8)21-16(14)22-11-5-3-9(18)13(11)12/h2,4,6,12,14,16H,3,5H2,1H3/t12-,14-,16+/m1/s1
InChIKeyHANHEBAMDQYKDX-XPKDYRNWSA-N
XLogP2.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate?
The IUPAC name of methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate (CID 72736692) is methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate.
What is the SMILES notation for methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate?
The canonical SMILES for methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate is COC(=O)[C@@H]1[C@@H]2OC3=C(C(=O)CC3)[C@H]1c1cc(Br)ccc1O2.
What is the InChIKey of methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate?
The InChIKey is HANHEBAMDQYKDX-XPKDYRNWSA-N. The full InChI is InChI=1S/C16H13BrO5/c1-20-15(19)14-12-8-6-7(17)2-4-10(8)21-16(14)22-11-5-3-9(18)13(11)12/h2,4,6,12,14,16H,3,5H2,1H3/t12-,14-,16+/m1/s1.
What are the key properties of methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate?
methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate has a molecular weight of 365.18 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,16S)-4-bromo-14-oxo-8,10-dioxatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5,11(15)-tetraene-16-carboxylate is sourced from PubChem (CID 72736692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).