4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol

C19H20O4 — CID 154497864

IUPAC4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
SMILESC/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C19H20O4/c1-4-5-12-8-14-11(2)18(23-19(14)17(9-12)22-3)13-6-7-15(20)16(21)10-13/h4-11,18,20-21H,1-3H3/b5-4+/t11-,18-/m0/s1
InChIKeyUKKOBYISDCTTBC-GLLSUHBFSA-N
MW312.37 g/mol
LogP4.38
Rot. Bonds3

About 4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol

4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol (PubChem CID 154497864) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
PubChem CID154497864
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
SMILESC/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C19H20O4/c1-4-5-12-8-14-11(2)18(23-19(14)17(9-12)22-3)13-6-7-15(20)16(21)10-13/h4-11,18,20-21H,1-3H3/b5-4+/t11-,18-/m0/s1
InChIKeyUKKOBYISDCTTBC-GLLSUHBFSA-N
XLogP4.38
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)benzene-1,2-diol
CID 75078955
2-methoxy-4-[(2S,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 51136353
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 5281836
(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 71763018
2,3-dimethoxy-5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 10043816
(4-hydroxy-3-methoxyphenyl)-[2-methoxy-4-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)phenyl]methanone
CID 67537969
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 162955070
(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 10520316
2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 5318746
2-(3,4-dimethoxyphenyl)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 102353918
2-[[benzyl(2-hydroxyethyl)amino]methyl]-6-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 22814989
4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol
CID 162899313

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol (CID 154497864) is 4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol is C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(O)c1)O2.
What is the InChIKey of 4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol?
The InChIKey is UKKOBYISDCTTBC-GLLSUHBFSA-N. The full InChI is InChI=1S/C19H20O4/c1-4-5-12-8-14-11(2)18(23-19(14)17(9-12)22-3)13-6-7-15(20)16(21)10-13/h4-11,18,20-21H,1-3H3/b5-4+/t11-,18-/m0/s1.
What are the key properties of 4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol?
4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol has a molecular weight of 312.37 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol is sourced from PubChem (CID 154497864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).