2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol

C24H26O5 — CID 162917437

IUPAC2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol
SMILESCOc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C[C@@H]1O[C@H]1CCC=C(C)C
InChIInChI=1S/C24H26O5/c1-14(2)5-4-6-20-24(28-20)13-19-18(10-17(26)12-22(19)27-3)23-9-15-7-8-16(25)11-21(15)29-23/h5,7-12,20,24-26H,4,6,13H2,1-3H3/t20-,24-/m0/s1
InChIKeyFUWSKQFUXJQBSO-RDPSFJRHSA-N
MW394.47 g/mol
LogP5.58
Rot. Bonds7

About 2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol

2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol (PubChem CID 162917437) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol.

Molecular Properties

Compound Name2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol
PubChem CID162917437
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol
SMILESCOc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C[C@@H]1O[C@H]1CCC=C(C)C
InChIInChI=1S/C24H26O5/c1-14(2)5-4-6-20-24(28-20)13-19-18(10-17(26)12-22(19)27-3)23-9-15-7-8-16(25)11-21(15)29-23/h5,7-12,20,24-26H,4,6,13H2,1-3H3/t20-,24-/m0/s1
InChIKeyFUWSKQFUXJQBSO-RDPSFJRHSA-N
XLogP5.58
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol?
The IUPAC name of 2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol (CID 162917437) is 2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol.
What is the SMILES notation for 2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol?
The canonical SMILES for 2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol is COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C[C@@H]1O[C@H]1CCC=C(C)C.
What is the InChIKey of 2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol?
The InChIKey is FUWSKQFUXJQBSO-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H26O5/c1-14(2)5-4-6-20-24(28-20)13-19-18(10-17(26)12-22(19)27-3)23-9-15-7-8-16(25)11-21(15)29-23/h5,7-12,20,24-26H,4,6,13H2,1-3H3/t20-,24-/m0/s1.
What are the key properties of 2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol?
2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol has a molecular weight of 394.47 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol is sourced from PubChem (CID 162917437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).