methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

C19H28O5 — CID 11078218

IUPACmethyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(CCCCOC2CCCCO2)O[C@H]2C=CCC[C@@H]12
InChIInChI=1S/C19H28O5/c1-21-19(20)18-14-8-2-3-9-15(14)24-16(18)10-4-6-12-22-17-11-5-7-13-23-17/h3,9,14-15,17H,2,4-8,10-13H2,1H3/t14-,15+,17?/m1/s1
InChIKeyHYIWMBHRJPMNCK-CKDQBVIESA-N
MW336.43 g/mol
LogP3.49
Rot. Bonds7

About methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 11078218) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID11078218
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namemethyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(CCCCOC2CCCCO2)O[C@H]2C=CCC[C@@H]12
InChIInChI=1S/C19H28O5/c1-21-19(20)18-14-8-2-3-9-15(14)24-16(18)10-4-6-12-22-17-11-5-7-13-23-17/h3,9,14-15,17H,2,4-8,10-13H2,1H3/t14-,15+,17?/m1/s1
InChIKeyHYIWMBHRJPMNCK-CKDQBVIESA-N
XLogP3.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate 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

Methyl (1S,4aS,7aS)-7-((acetyloxy)methyl)-1,4a,5,7a-tetrahydro-1-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)cyclopenta(c)pyran-4-carboxylate
CID 162083
Asperuloside tetraacetate
CID 443336
methyl (1S,4aS,5R,7aS)-1,5-diacetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162893503
methyl 2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
CID 11159928
10-Deoxygeniposide tetraacetate
CID 443345
methyl (1S,4aS,7aS)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 59131279
methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134900409
ethyl (1R,4S)-3-[2-(oxan-2-yloxy)ethoxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 134918700
methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134972666
(3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
CID 139093734
[3,4,5-Triacetyloxy-6-[[6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate
CID 4490434
ethyl 2-methyl-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-carboxylate
CID 12789038

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (CID 11078218) is methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is COC(=O)C1=C(CCCCOC2CCCCO2)O[C@H]2C=CCC[C@@H]12.
What is the InChIKey of methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is HYIWMBHRJPMNCK-CKDQBVIESA-N. The full InChI is InChI=1S/C19H28O5/c1-21-19(20)18-14-8-2-3-9-15(14)24-16(18)10-4-6-12-22-17-11-5-7-13-23-17/h3,9,14-15,17H,2,4-8,10-13H2,1H3/t14-,15+,17?/m1/s1.
What are the key properties of methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-2-[4-(oxan-2-yloxy)butyl]-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 11078218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).