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

C13H18O4 — CID 134996781

IUPAC(3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
SMILESC=C1C(=O)O[C@H]2[C@@H]1C(=O)O[C@H]2CCCCCC
InChIInChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3/t9-,10+,11+/m0/s1
InChIKeyAENZSPQGLJVLND-HBNTYKKESA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds5

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

(3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione (PubChem CID 134996781) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
PubChem CID134996781
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
SMILESC=C1C(=O)O[C@H]2[C@@H]1C(=O)O[C@H]2CCCCCC
InChIInChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3/t9-,10+,11+/m0/s1
InChIKeyAENZSPQGLJVLND-HBNTYKKESA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
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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Related Compounds

(3aS,6R,6aR)-6-Hexyltetrahydro-3-methylenefuro(3,4-b)furan-2,4-dione
CID 10944473
3-methylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 89293
Avenaciolide
CID 11747526
Xylobovide
CID 10583566
(3aS,4R,6aR)-3a-methoxy-4-(methoxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 137645893
(3aS,6aR)-6a-hexyl-3-methylidene-3a,6-dihydrofuro[3,4-b]furan-2,4-dione
CID 192685
Discosiolide
CID 10379704
6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
CID 21125957
(3aR,4R,6aR)-rel-dihydro-3-methylene-4-octyl-furo[3,4-b]furan-2,6(3H,4H)-dione
CID 11448504
methyl (2S)-4-methylidene-2-octyl-5-oxooxolane-3-carboxylate
CID 44390880
Aspertamarinolide C
CID 156582845
(4S)-3-methylidene-4-[[(2R,3S)-3-methyl-3-[[(2S,4R)-4-methyl-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methyl]oxolan-2-one
CID 163105247

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione?
The IUPAC name of (3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione (CID 134996781) is (3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione.
What is the SMILES notation for (3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione?
The canonical SMILES for (3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione is C=C1C(=O)O[C@H]2[C@@H]1C(=O)O[C@H]2CCCCCC.
What is the InChIKey of (3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione?
The InChIKey is AENZSPQGLJVLND-HBNTYKKESA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of (3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione?
(3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione has a molecular weight of 238.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione is sourced from PubChem (CID 134996781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).