(3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C15H16O4 — CID 91752690

IUPAC(3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCc1ccc(CC[C@@H]2OC(=O)[C@H]3OC(=O)C[C@@H]23)cc1
InChIInChI=1S/C15H16O4/c1-9-2-4-10(5-3-9)6-7-12-11-8-13(16)19-14(11)15(17)18-12/h2-5,11-12,14H,6-8H2,1H3/t11-,12-,14-/m0/s1
InChIKeyJKERMARNKVNMQC-OBJOEFQTSA-N
MW260.29 g/mol
LogP1.78
Rot. Bonds3

About (3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 91752690) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID91752690
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCc1ccc(CC[C@@H]2OC(=O)[C@H]3OC(=O)C[C@@H]23)cc1
InChIInChI=1S/C15H16O4/c1-9-2-4-10(5-3-9)6-7-12-11-8-13(16)19-14(11)15(17)18-12/h2-5,11-12,14H,6-8H2,1H3/t11-,12-,14-/m0/s1
InChIKeyJKERMARNKVNMQC-OBJOEFQTSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 155560269
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
1-Butan-2-yl-4-tert-butylbenzene;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;triacontakis(1,1,1-trifluoropropan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 159495094
Furane-2-carboxylic acid, 2,4-dimethyl-4-(2-methoxycarbonyl-2-methyl-3-phenylpropyl)-5-oxo-, methyl ester
CID 561027
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
tert-butyl (2S,3R)-3-phenyloxolane-2-carboxylate
CID 11096945
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 14511350
ethyl (2S,4R)-5-oxo-4-(2-phenylethyl)oxolane-2-carboxylate
CID 15942035
Tert-butyl 3-phenyloxolane-2-carboxylate
CID 85381910

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 91752690) is (3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is Cc1ccc(CC[C@@H]2OC(=O)[C@H]3OC(=O)C[C@@H]23)cc1.
What is the InChIKey of (3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is JKERMARNKVNMQC-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H16O4/c1-9-2-4-10(5-3-9)6-7-12-11-8-13(16)19-14(11)15(17)18-12/h2-5,11-12,14H,6-8H2,1H3/t11-,12-,14-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aS,4S,6aS)-4-[2-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 260.29 g/mol, XLogP of 1.78, 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-(4-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 91752690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).