(3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

C15H22O4 — CID 11747526

IUPAC(3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@H]2C(=O)O[C@H](CCCCCCCC)[C@@H]12
InChIInChI=1S/C15H22O4/c1-3-4-5-6-7-8-9-11-12-10(2)14(16)19-13(12)15(17)18-11/h11-13H,2-9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyGSTQYRQXFPSWSH-JHJVBQTASA-N
MW266.34 g/mol
LogP2.76
Rot. Bonds7

About (3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione

(3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 11747526) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID11747526
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@H]2C(=O)O[C@H](CCCCCCCC)[C@@H]12
InChIInChI=1S/C15H22O4/c1-3-4-5-6-7-8-9-11-12-10(2)14(16)19-13(12)15(17)18-11/h11-13H,2-9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyGSTQYRQXFPSWSH-JHJVBQTASA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 11747526) is (3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is C=C1C(=O)O[C@H]2C(=O)O[C@H](CCCCCCCC)[C@@H]12.
What is the InChIKey of (3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is GSTQYRQXFPSWSH-JHJVBQTASA-N. The full InChI is InChI=1S/C15H22O4/c1-3-4-5-6-7-8-9-11-12-10(2)14(16)19-13(12)15(17)18-11/h11-13H,2-9H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of (3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 266.34 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 11747526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).