methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate

C22H34O5 — CID 25052808

IUPACmethyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate
SMILESCOC(=O)C[C@H]1C2=C(CO[C@H]2CC(C)=O)[C@@H](OC)C[C@]1(C)CCC=C(C)C
InChIInChI=1S/C22H34O5/c1-14(2)8-7-9-22(4)12-19(25-5)16-13-27-18(10-15(3)23)21(16)17(22)11-20(24)26-6/h8,17-19H,7,9-13H2,1-6H3/t17-,18-,19-,22-/m0/s1
InChIKeyMGDUJUPSFMAQBU-OZIGNCPNSA-N
MW378.51 g/mol
LogP4.01
Rot. Bonds8

About methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate

methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate (PubChem CID 25052808) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate
PubChem CID25052808
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namemethyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate
SMILESCOC(=O)C[C@H]1C2=C(CO[C@H]2CC(C)=O)[C@@H](OC)C[C@]1(C)CCC=C(C)C
InChIInChI=1S/C22H34O5/c1-14(2)8-7-9-22(4)12-19(25-5)16-13-27-18(10-15(3)23)21(16)17(22)11-20(24)26-6/h8,17-19H,7,9-13H2,1-6H3/t17-,18-,19-,22-/m0/s1
InChIKeyMGDUJUPSFMAQBU-OZIGNCPNSA-N
XLogP4.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate?
The IUPAC name of methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate (CID 25052808) is methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate is COC(=O)C[C@H]1C2=C(CO[C@H]2CC(C)=O)[C@@H](OC)C[C@]1(C)CCC=C(C)C.
What is the InChIKey of methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate?
The InChIKey is MGDUJUPSFMAQBU-OZIGNCPNSA-N. The full InChI is InChI=1S/C22H34O5/c1-14(2)8-7-9-22(4)12-19(25-5)16-13-27-18(10-15(3)23)21(16)17(22)11-20(24)26-6/h8,17-19H,7,9-13H2,1-6H3/t17-,18-,19-,22-/m0/s1.
What are the key properties of methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate?
methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate has a molecular weight of 378.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate is sourced from PubChem (CID 25052808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).