4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol

C21H24O6 — CID 162899313

IUPAC4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol
SMILESCC=Cc1cc(OC)c2c(c1)[C@@H](CO)[C@H](c1cc(OC)c(O)c(OC)c1)O2
InChIInChI=1S/C21H24O6/c1-5-6-12-7-14-15(11-22)20(27-21(14)18(8-12)26-4)13-9-16(24-2)19(23)17(10-13)25-3/h5-10,15,20,22-23H,11H2,1-4H3/t15-,20+/m1/s1
InChIKeyNIYWVYHPXJLJBK-QRWLVFNGSA-N
MW372.42 g/mol
LogP3.66
Rot. Bonds6

About 4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol

4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol (PubChem CID 162899313) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol
PubChem CID162899313
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol
SMILESCC=Cc1cc(OC)c2c(c1)[C@@H](CO)[C@H](c1cc(OC)c(O)c(OC)c1)O2
InChIInChI=1S/C21H24O6/c1-5-6-12-7-14-15(11-22)20(27-21(14)18(8-12)26-4)13-9-16(24-2)19(23)17(10-13)25-3/h5-10,15,20,22-23H,11H2,1-4H3/t15-,20+/m1/s1
InChIKeyNIYWVYHPXJLJBK-QRWLVFNGSA-N
XLogP3.66
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-[(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 127037425
3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162953889
4-[3-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 71439988
(E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 122395445
3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162842175
(E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 163099620
methyl 3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 162968509
methyl (E)-3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 92852583
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
2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162862660
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 5281836
2-methoxy-4-[(2S,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 51136353

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol (CID 162899313) is 4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol is CC=Cc1cc(OC)c2c(c1)[C@@H](CO)[C@H](c1cc(OC)c(O)c(OC)c1)O2.
What is the InChIKey of 4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol?
The InChIKey is NIYWVYHPXJLJBK-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H24O6/c1-5-6-12-7-14-15(11-22)20(27-21(14)18(8-12)26-4)13-9-16(24-2)19(23)17(10-13)25-3/h5-10,15,20,22-23H,11H2,1-4H3/t15-,20+/m1/s1.
What are the key properties of 4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol?
4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol has a molecular weight of 372.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol is sourced from PubChem (CID 162899313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).