(1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one

C10H11BrO4 — CID 10492604

IUPAC(1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCOC1(OC)C(=O)C=C(/C=C/Br)[C@H]2O[C@H]21
InChIInChI=1S/C10H11BrO4/c1-13-10(14-2)7(12)5-6(3-4-11)8-9(10)15-8/h3-5,8-9H,1-2H3/b4-3+/t8-,9-/m1/s1
InChIKeySRUBMKUBMHNPKI-HUGTUPKYSA-N
MW275.10 g/mol
LogP1.16
Rot. Bonds3

About (1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one

(1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 10492604) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is (1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name(1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID10492604
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name(1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCOC1(OC)C(=O)C=C(/C=C/Br)[C@H]2O[C@H]21
InChIInChI=1S/C10H11BrO4/c1-13-10(14-2)7(12)5-6(3-4-11)8-9(10)15-8/h3-5,8-9H,1-2H3/b4-3+/t8-,9-/m1/s1
InChIKeySRUBMKUBMHNPKI-HUGTUPKYSA-N
XLogP1.16
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-5,5-dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 134901678
5,5-Dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 91122993
5,5-Dimethoxy-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10518466
4-Bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10857843
4-Ethynyl-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85728619
5,5-Dimethoxy-4-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 102002093

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of (1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 10492604) is (1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for (1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for (1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one is COC1(OC)C(=O)C=C(/C=C/Br)[C@H]2O[C@H]21.
What is the InChIKey of (1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is SRUBMKUBMHNPKI-HUGTUPKYSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-13-10(14-2)7(12)5-6(3-4-11)8-9(10)15-8/h3-5,8-9H,1-2H3/b4-3+/t8-,9-/m1/s1.
What are the key properties of (1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one?
(1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 275.10 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-5-[(E)-2-bromoethenyl]-2,2-dimethoxy-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 10492604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).