(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

C15H13BrO4 — CID 91752679

IUPAC(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3cccc(Br)c3)[C@H]12
InChIInChI=1S/C15H13BrO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)6-5-9-3-2-4-10(16)7-9/h2-4,7,11-13H,1,5-6H2/t11-,12-,13-/m0/s1
InChIKeyPQPPZWZZPBSQJW-AVGNSLFASA-N
MW337.17 g/mol
LogP2.40
Rot. Bonds3

About (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 91752679) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID91752679
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3cccc(Br)c3)[C@H]12
InChIInChI=1S/C15H13BrO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)6-5-9-3-2-4-10(16)7-9/h2-4,7,11-13H,1,5-6H2/t11-,12-,13-/m0/s1
InChIKeyPQPPZWZZPBSQJW-AVGNSLFASA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]
CID 91752687
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]
CID 91752691
Avenaciolide, 1-dihydro-6-[2-(3-bromophenyl)ethyl]-4-demethylene
CID 91752669
Avenaciolide, 6-[2-(3-bromophenyl)ethyl]-4-demethylene
CID 91752680
Avenaciolide, 6-[2-(4-methylphenyl)ethyl]
CID 91752689
Avenaciolide, 6-(2-phenylethyl)
CID 91752693
Avenaciolide, 6-(2-phenylethyl)-4-demethylene
CID 91752694
(3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 11724949

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 91752679) is (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is C=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3cccc(Br)c3)[C@H]12.
What is the InChIKey of (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is PQPPZWZZPBSQJW-AVGNSLFASA-N. The full InChI is InChI=1S/C15H13BrO4/c1-8-12-11(19-15(18)13(12)20-14(8)17)6-5-9-3-2-4-10(16)7-9/h2-4,7,11-13H,1,5-6H2/t11-,12-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 337.17 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-[2-(3-bromophenyl)ethyl]-3-methylidene-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 91752679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).