4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

C20H24O6 — CID 154702982

IUPAC4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3c(OC)cc(CC(C)O)cc3[C@@H]2CO)ccc1O
InChIInChI=1S/C20H24O6/c1-11(22)6-12-7-14-15(10-21)19(26-20(14)18(8-12)25-3)13-4-5-16(23)17(9-13)24-2/h4-5,7-9,11,15,19,21-23H,6,10H2,1-3H3/t11?,15-,19+/m0/s1
InChIKeySLCGMFBYWVAREU-QVVSNKOQSA-N
MW360.41 g/mol
LogP2.54
Rot. Bonds6

About 4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (PubChem CID 154702982) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID154702982
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3c(OC)cc(CC(C)O)cc3[C@@H]2CO)ccc1O
InChIInChI=1S/C20H24O6/c1-11(22)6-12-7-14-15(10-21)19(26-20(14)18(8-12)25-3)13-4-5-16(23)17(9-13)24-2/h4-5,7-9,11,15,19,21-23H,6,10H2,1-3H3/t11?,15-,19+/m0/s1
InChIKeySLCGMFBYWVAREU-QVVSNKOQSA-N
XLogP2.54
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 46898348
(1R,2R)-1-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,2,3-triol
CID 162948981
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
CID 91885026
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
5-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one
CID 162947857
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-[3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24982202
1-[2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 162818247
3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162883416

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (CID 154702982) is 4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is COc1cc([C@H]2Oc3c(OC)cc(CC(C)O)cc3[C@@H]2CO)ccc1O.
What is the InChIKey of 4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The InChIKey is SLCGMFBYWVAREU-QVVSNKOQSA-N. The full InChI is InChI=1S/C20H24O6/c1-11(22)6-12-7-14-15(10-21)19(26-20(14)18(8-12)25-3)13-4-5-16(23)17(9-13)24-2/h4-5,7-9,11,15,19,21-23H,6,10H2,1-3H3/t11?,15-,19+/m0/s1.
What are the key properties of 4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol has a molecular weight of 360.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is sourced from PubChem (CID 154702982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).