2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol

C27H34O6 — CID 177490858

IUPAC2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol
SMILESCOc1cc(OC)c(C[C@@H](OC)C(C)(C)O)c(-c2cc3ccc(O)cc3o2)c1CC=C(C)C
InChIInChI=1S/C27H34O6/c1-16(2)8-11-19-22(30-5)15-23(31-6)20(14-25(32-7)27(3,4)29)26(19)24-12-17-9-10-18(28)13-21(17)33-24/h8-10,12-13,15,25,28-29H,11,14H2,1-7H3/t25-/m1/s1
InChIKeyPATQKRVZYQRBRY-RUZDIDTESA-N
MW454.56 g/mol
LogP5.66
Rot. Bonds9

About 2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol

2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol (PubChem CID 177490858) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol.

Molecular Properties

Compound Name2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol
PubChem CID177490858
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol
SMILESCOc1cc(OC)c(C[C@@H](OC)C(C)(C)O)c(-c2cc3ccc(O)cc3o2)c1CC=C(C)C
InChIInChI=1S/C27H34O6/c1-16(2)8-11-19-22(30-5)15-23(31-6)20(14-25(32-7)27(3,4)29)26(19)24-12-17-9-10-18(28)13-21(17)33-24/h8-10,12-13,15,25,28-29H,11,14H2,1-7H3/t25-/m1/s1
InChIKeyPATQKRVZYQRBRY-RUZDIDTESA-N
XLogP5.66
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[4-hydroxy-2-(6-hydroxy-1-benzofuran-2-yl)-6-methoxyphenyl]-2,6-dimethyloct-6-ene-2,3-diol
CID 162842717
2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol
CID 162917436
2-[5-hydroxy-3-methoxy-2-[[(2S,3S)-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol
CID 162917437
6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one
CID 162970298
4-methoxy-3-(3-methylbut-2-enyl)phenol
CID 101027686
2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol
CID 162924996
3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
CID 46210318
2-(4-methoxyphenyl)-1-benzofuran-6-ol
CID 14887928
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
CID 162859073
7-hydroxy-2-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]chromen-4-one
CID 101450486
2-(2-hydroxy-4-methoxyphenyl)-1-benzofuran-6-ol
CID 641806

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol?
The IUPAC name of 2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol (CID 177490858) is 2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol.
What is the SMILES notation for 2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol?
The canonical SMILES for 2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol is COc1cc(OC)c(C[C@@H](OC)C(C)(C)O)c(-c2cc3ccc(O)cc3o2)c1CC=C(C)C.
What is the InChIKey of 2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol?
The InChIKey is PATQKRVZYQRBRY-RUZDIDTESA-N. The full InChI is InChI=1S/C27H34O6/c1-16(2)8-11-19-22(30-5)15-23(31-6)20(14-25(32-7)27(3,4)29)26(19)24-12-17-9-10-18(28)13-21(17)33-24/h8-10,12-13,15,25,28-29H,11,14H2,1-7H3/t25-/m1/s1.
What are the key properties of 2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol?
2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol has a molecular weight of 454.56 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-3,5-dimethoxy-6-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol is sourced from PubChem (CID 177490858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).