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

C16H16O4 — CID 91752689

IUPAC(3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccc(C)cc3)[C@H]12
InChIInChI=1S/C16H16O4/c1-9-3-5-11(6-4-9)7-8-12-13-10(2)15(17)20-14(13)16(18)19-12/h3-6,12-14H,2,7-8H2,1H3/t12-,13-,14-/m0/s1
InChIKeyZMMUVXIZTSCXCJ-IHRRRGAJSA-N
MW272.30 g/mol
LogP1.95
Rot. Bonds3

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

(3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (PubChem CID 91752689) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
PubChem CID91752689
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
SMILESC=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccc(C)cc3)[C@H]12
InChIInChI=1S/C16H16O4/c1-9-3-5-11(6-4-9)7-8-12-13-10(2)15(17)20-14(13)16(18)19-12/h3-6,12-14H,2,7-8H2,1H3/t12-,13-,14-/m0/s1
InChIKeyZMMUVXIZTSCXCJ-IHRRRGAJSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]
CID 91752687
Avenaciolide, 6-[2-(4-fluorophenyl)ethyl]-4-demethylene
CID 91752688
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]
CID 91752691
Avenaciolide, 6-[2-(4-trifluoromethylphenyl)ethyl]-4-demethylene
CID 91752692
ethyl (2S,4R)-5-oxo-4-(2-phenylethyl)oxolane-2-carboxylate
CID 15942035
ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate
CID 102313101
ethyl (2R,4R)-5-oxo-4-(2-phenylethyl)oxolane-2-carboxylate
CID 102480837
2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate
CID 102487239
methyl (3S,3aR,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate
CID 164684078
(3Z,3aR,4R,6aR)-4-octyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10476662
diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
CID 71545730
diethyl (3S)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
CID 102492449

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione (CID 91752689) is (3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is C=C1C(=O)O[C@@H]2C(=O)O[C@@H](CCc3ccc(C)cc3)[C@H]12.
What is the InChIKey of (3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
The InChIKey is ZMMUVXIZTSCXCJ-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H16O4/c1-9-3-5-11(6-4-9)7-8-12-13-10(2)15(17)20-14(13)16(18)19-12/h3-6,12-14H,2,7-8H2,1H3/t12-,13-,14-/m0/s1.
What are the key properties of (3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione?
(3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione has a molecular weight of 272.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-3-methylidene-4-[2-(4-methylphenyl)ethyl]-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione is sourced from PubChem (CID 91752689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).