(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol

C20H22O6 — CID 163010303

IUPAC(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol
SMILESCOCC=Cc1cc(O)c2c(c1)[C@@H](CO)[C@H](c1ccc(O)c(OC)c1)O2
InChIInChI=1S/C20H22O6/c1-24-7-3-4-12-8-14-15(11-21)19(26-20(14)17(23)9-12)13-5-6-16(22)18(10-13)25-2/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/t15-,19+/m1/s1
InChIKeyVHVQTNBRDOVOOA-BEFAXECRSA-N
MW358.39 g/mol
LogP2.98
Rot. Bonds6

About (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol

(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol (PubChem CID 163010303) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol.

Molecular Properties

Compound Name(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol
PubChem CID163010303
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol
SMILESCOCC=Cc1cc(O)c2c(c1)[C@@H](CO)[C@H](c1ccc(O)c(OC)c1)O2
InChIInChI=1S/C20H22O6/c1-24-7-3-4-12-8-14-15(11-21)19(26-20(14)17(23)9-12)13-5-6-16(22)18(10-13)25-2/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/t15-,19+/m1/s1
InChIKeyVHVQTNBRDOVOOA-BEFAXECRSA-N
XLogP2.98
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 72786314
(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
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
(2R,3R,4S,5S,6R)-2-[[5-[(E)-3-butoxyprop-1-enyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57382619
(2R,3R,4S,5S,6R)-2-[[(2R,3S)-5-(3-butoxyprop-1-enyl)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162929819
(2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162987816
4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 154702982
3-[(2R,3S)-3-(benzoyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl benzoate
CID 162948003
4-[(3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 46898348

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol?
The IUPAC name of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol (CID 163010303) is (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol.
What is the SMILES notation for (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol?
The canonical SMILES for (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol is COCC=Cc1cc(O)c2c(c1)[C@@H](CO)[C@H](c1ccc(O)c(OC)c1)O2.
What is the InChIKey of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol?
The InChIKey is VHVQTNBRDOVOOA-BEFAXECRSA-N. The full InChI is InChI=1S/C20H22O6/c1-24-7-3-4-12-8-14-15(11-21)19(26-20(14)17(23)9-12)13-5-6-16(22)18(10-13)25-2/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/t15-,19+/m1/s1.
What are the key properties of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol?
(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol has a molecular weight of 358.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol is sourced from PubChem (CID 163010303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).