(1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione

C13H15BrO5 — CID 10925581

IUPAC(1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
SMILESCOC1(OC)C(=O)[C@@H]2C(C)=C(Br)[C@H]1[C@H]1OC(=O)C[C@@H]21
InChIInChI=1S/C13H15BrO5/c1-5-8-6-4-7(15)19-11(6)9(10(5)14)13(17-2,18-3)12(8)16/h6,8-9,11H,4H2,1-3H3/t6-,8+,9-,11-/m0/s1
InChIKeyJSQBJHHBKNRJCK-HLFIEIIFSA-N
MW331.16 g/mol
LogP1.40
Rot. Bonds2

About (1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione

(1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione (PubChem CID 10925581) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is (1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
PubChem CID10925581
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name(1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
SMILESCOC1(OC)C(=O)[C@@H]2C(C)=C(Br)[C@H]1[C@H]1OC(=O)C[C@@H]21
InChIInChI=1S/C13H15BrO5/c1-5-8-6-4-7(15)19-11(6)9(10(5)14)13(17-2,18-3)12(8)16/h6,8-9,11H,4H2,1-3H3/t6-,8+,9-,11-/m0/s1
InChIKeyJSQBJHHBKNRJCK-HLFIEIIFSA-N
XLogP1.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.40
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 (1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The IUPAC name of (1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione (CID 10925581) is (1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione.
What is the SMILES notation for (1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The canonical SMILES for (1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione is COC1(OC)C(=O)[C@@H]2C(C)=C(Br)[C@H]1[C@H]1OC(=O)C[C@@H]21.
What is the InChIKey of (1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The InChIKey is JSQBJHHBKNRJCK-HLFIEIIFSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-5-8-6-4-7(15)19-11(6)9(10(5)14)13(17-2,18-3)12(8)16/h6,8-9,11H,4H2,1-3H3/t6-,8+,9-,11-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
(1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione has a molecular weight of 331.16 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-10-bromo-9,9-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione is sourced from PubChem (CID 10925581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).