methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

C16H22O3 — CID 134972666

IUPACmethyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(CCC=C(C)C)O[C@@H]2C=CCC[C@H]12
InChIInChI=1S/C16H22O3/c1-11(2)7-6-10-14-15(16(17)18-3)12-8-4-5-9-13(12)19-14/h5,7,9,12-13H,4,6,8,10H2,1-3H3/t12-,13+/m0/s1
InChIKeyUKKPOXUULNHDFA-QWHCGFSZSA-N
MW262.35 g/mol
LogP3.52
Rot. Bonds4

About methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate

methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 134972666) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID134972666
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(CCC=C(C)C)O[C@@H]2C=CCC[C@H]12
InChIInChI=1S/C16H22O3/c1-11(2)7-6-10-14-15(16(17)18-3)12-8-4-5-9-13(12)19-14/h5,7,9,12-13H,4,6,8,10H2,1-3H3/t12-,13+/m0/s1
InChIKeyUKKPOXUULNHDFA-QWHCGFSZSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate (CID 134972666) is methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is COC(=O)C1=C(CCC=C(C)C)O[C@@H]2C=CCC[C@H]12.
What is the InChIKey of methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is UKKPOXUULNHDFA-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)7-6-10-14-15(16(17)18-3)12-8-4-5-9-13(12)19-14/h5,7,9,12-13H,4,6,8,10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate?
methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 134972666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).