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

C21H26O4 — CID 11724949

IUPAC(3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)/C(=C\c3ccccc3)[C@H]12
InChIInChI=1S/C21H26O4/c1-2-3-4-5-6-10-13-17-18-16(14-15-11-8-7-9-12-15)20(22)25-19(18)21(23)24-17/h7-9,11-12,14,17-19H,2-6,10,13H2,1H3/b16-14-/t17-,18-,19-/m1/s1
InChIKeyHELDLPQLOPSWBP-JYNJHCBESA-N
MW342.44 g/mol
LogP4.29
Rot. Bonds8

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

(3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 11724949) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID11724949
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)/C(=C\c3ccccc3)[C@H]12
InChIInChI=1S/C21H26O4/c1-2-3-4-5-6-10-13-17-18-16(14-15-11-8-7-9-12-15)20(22)25-19(18)21(23)24-17/h7-9,11-12,14,17-19H,2-6,10,13H2,1H3/b16-14-/t17-,18-,19-/m1/s1
InChIKeyHELDLPQLOPSWBP-JYNJHCBESA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.29
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'}

Analyze (3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

FR 62765
CID 128354
[(2R,3S,3aS,6aR)-2-benzyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
CID 118715704
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-phenylprop-2-enoate
CID 137642970
ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate
CID 127052973
[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-phenylprop-2-enoate
CID 168272525
Trimethyl 5-(2-allylphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-1,2,3-tricarboxylate
CID 379166
(1S,2S,4R,7E,11S,12E)-12-benzylidene-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 44255897
ethyl 2-[[(1S,2R,4R,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate
CID 145970130
Lactone diacid 7-O-n-bytyl ester
CID 139590534
Lactone diacid 7-O-n-butyl ester
CID 156583147
[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15476979
(3aR,4S,6aR)-4-(Bezoyloxy)methylhexahydrofuro[3,4-b]furan-2-one
CID 15667489

Frequently Asked Questions

What is the IUPAC name of (3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 11724949) is (3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is CCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)/C(=C\c3ccccc3)[C@H]12.
What is the InChIKey of (3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is HELDLPQLOPSWBP-JYNJHCBESA-N. The full InChI is InChI=1S/C21H26O4/c1-2-3-4-5-6-10-13-17-18-16(14-15-11-8-7-9-12-15)20(22)25-19(18)21(23)24-17/h7-9,11-12,14,17-19H,2-6,10,13H2,1H3/b16-14-/t17-,18-,19-/m1/s1.
What are the key properties of (3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 342.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aR,4R,6aR)-3-benzylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 11724949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).