[5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C26H32O5 — CID 138460840

IUPAC[5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCOc1ccc([C@@H]2OCC3COCC32)cc1OC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C26H32O5/c1-16(2)11-18-5-7-19(8-6-18)17(3)26(27)31-24-12-20(9-10-23(24)28-4)25-22-15-29-13-21(22)14-30-25/h5-10,12,16-17,21-22,25H,11,13-15H2,1-4H3/t17?,21?,22?,25-/m0/s1
InChIKeyBPLMEQNGGOPKJN-IJXAZYAVSA-N
MW424.54 g/mol
LogP4.94
Rot. Bonds7

About [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 138460840) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID138460840
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name[5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCOc1ccc([C@@H]2OCC3COCC32)cc1OC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C26H32O5/c1-16(2)11-18-5-7-19(8-6-18)17(3)26(27)31-24-12-20(9-10-23(24)28-4)25-22-15-29-13-21(22)14-30-25/h5-10,12,16-17,21-22,25H,11,13-15H2,1-4H3/t17?,21?,22?,25-/m0/s1
InChIKeyBPLMEQNGGOPKJN-IJXAZYAVSA-N
XLogP4.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate 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

4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl)-2-methoxyphenol
CID 19009448
(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 4073405
[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 25127487
3,4-dimethoxy-N'-[2-[4-(2-methylpropyl)phenyl]propanoyl]benzohydrazide
CID 54782152
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
2-[2-(3-chlorophenyl)-3-methylmorpholin-4-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate;hydrochloride
CID 141298282
[4-[(E)-but-1-enyl]-2-methoxyphenyl] 2-[4-(2-hydroxypropyl)phenyl]propanoate
CID 142885291
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
3-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]pentanamide
CID 175979048
3-[4-methoxy-3-(oxetan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117419672
(3S,3aS,6R,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 163081076
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305

Frequently Asked Questions

What is the IUPAC name of [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 138460840) is [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate is COc1ccc([C@@H]2OCC3COCC32)cc1OC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is BPLMEQNGGOPKJN-IJXAZYAVSA-N. The full InChI is InChI=1S/C26H32O5/c1-16(2)11-18-5-7-19(8-6-18)17(3)26(27)31-24-12-20(9-10-23(24)28-4)25-22-15-29-13-21(22)14-30-25/h5-10,12,16-17,21-22,25H,11,13-15H2,1-4H3/t17?,21?,22?,25-/m0/s1.
What are the key properties of [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 424.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4R)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]-2-methoxyphenyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 138460840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).