(1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one

C11H13BrO4 — CID 23730667

IUPAC(1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one
SMILESCO[C@]12/C=C\C(=O)/C=C\[C@](OC)(O1)[C@@H](Br)C2
InChIInChI=1S/C11H13BrO4/c1-14-10-5-3-8(13)4-6-11(15-2,16-10)9(12)7-10/h3-6,9H,7H2,1-2H3/b5-3-,6-4-/t9-,10+,11-/m0/s1
InChIKeyCQVAHXYAFXJKRI-FYUFRWQFSA-N
MW289.13 g/mol
LogP1.55
Rot. Bonds2

About (1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one

(1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one (PubChem CID 23730667) has the molecular formula C11H13BrO4 and a molecular weight of 289.13 g/mol. Its IUPAC name is (1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one.

Molecular Properties

Compound Name(1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one
PubChem CID23730667
Molecular FormulaC11H13BrO4
Molecular Weight289.13 g/mol
Exact Mass288.00
IUPAC Name(1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one
SMILESCO[C@]12/C=C\C(=O)/C=C\[C@](OC)(O1)[C@@H](Br)C2
InChIInChI=1S/C11H13BrO4/c1-14-10-5-3-8(13)4-6-11(15-2,16-10)9(12)7-10/h3-6,9H,7H2,1-2H3/b5-3-,6-4-/t9-,10+,11-/m0/s1
InChIKeyCQVAHXYAFXJKRI-FYUFRWQFSA-N
XLogP1.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one?
The IUPAC name of (1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one (CID 23730667) is (1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one.
What is the SMILES notation for (1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one?
The canonical SMILES for (1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one is CO[C@]12/C=C\C(=O)/C=C\[C@](OC)(O1)[C@@H](Br)C2.
What is the InChIKey of (1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one?
The InChIKey is CQVAHXYAFXJKRI-FYUFRWQFSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-14-10-5-3-8(13)4-6-11(15-2,16-10)9(12)7-10/h3-6,9H,7H2,1-2H3/b5-3-,6-4-/t9-,10+,11-/m0/s1.
What are the key properties of (1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one?
(1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one has a molecular weight of 289.13 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,5Z,7S,8S)-8-bromo-1,7-dimethoxy-10-oxabicyclo[5.2.1]deca-2,5-dien-4-one is sourced from PubChem (CID 23730667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).