6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C10H11BrO4 — CID 10333586

IUPAC6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C=C(\Br)C12OC1C(=O)C=C(OC)C2O
InChIInChI=1S/C10H11BrO4/c1-3-7(11)10-8(13)6(14-2)4-5(12)9(10)15-10/h3-4,8-9,13H,1-2H3/b7-3-
InChIKeyDLTPLRZWSMQRHB-CLTKARDFSA-N
MW275.10 g/mol
LogP0.90
Rot. Bonds2

About 6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10333586) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is 6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10333586
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C=C(\Br)C12OC1C(=O)C=C(OC)C2O
InChIInChI=1S/C10H11BrO4/c1-3-7(11)10-8(13)6(14-2)4-5(12)9(10)15-10/h3-4,8-9,13H,1-2H3/b7-3-
InChIKeyDLTPLRZWSMQRHB-CLTKARDFSA-N
XLogP0.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10333586) is 6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is C/C=C(\Br)C12OC1C(=O)C=C(OC)C2O.
What is the InChIKey of 6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is DLTPLRZWSMQRHB-CLTKARDFSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-3-7(11)10-8(13)6(14-2)4-5(12)9(10)15-10/h3-4,8-9,13H,1-2H3/b7-3-.
What are the key properties of 6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 275.10 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-bromoprop-1-enyl]-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10333586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).