(3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

C11H15BrO2 — CID 11086454

IUPAC(3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC[C@@H]1C=C[C@@H]2OC(=O)[C@@](C)(Br)[C@@H]2CC1
InChIInChI=1S/C11H15BrO2/c1-7-3-5-8-9(6-4-7)14-10(13)11(8,2)12/h4,6-9H,3,5H2,1-2H3/t7-,8+,9-,11-/m0/s1
InChIKeyBHVQIRNJMYENHZ-DKIAZLNASA-N
MW259.14 g/mol
LogP2.67
Rot. Bonds

About (3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

(3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (PubChem CID 11086454) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is (3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID11086454
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name(3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC[C@@H]1C=C[C@@H]2OC(=O)[C@@](C)(Br)[C@@H]2CC1
InChIInChI=1S/C11H15BrO2/c1-7-3-5-8-9(6-4-7)14-10(13)11(8,2)12/h4,6-9H,3,5H2,1-2H3/t7-,8+,9-,11-/m0/s1
InChIKeyBHVQIRNJMYENHZ-DKIAZLNASA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The IUPAC name of (3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (CID 11086454) is (3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.
What is the SMILES notation for (3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The canonical SMILES for (3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is C[C@@H]1C=C[C@@H]2OC(=O)[C@@](C)(Br)[C@@H]2CC1.
What is the InChIKey of (3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The InChIKey is BHVQIRNJMYENHZ-DKIAZLNASA-N. The full InChI is InChI=1S/C11H15BrO2/c1-7-3-5-8-9(6-4-7)14-10(13)11(8,2)12/h4,6-9H,3,5H2,1-2H3/t7-,8+,9-,11-/m0/s1.
What are the key properties of (3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
(3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one has a molecular weight of 259.14 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,8aS)-3-bromo-3,6-dimethyl-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is sourced from PubChem (CID 11086454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).