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

C19H22O5 — CID 44715489

IUPAC4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@@H]2Oc3ccc(CCCO)cc3[C@H]2CO)ccc1O
InChIInChI=1S/C19H22O5/c1-23-18-10-13(5-6-16(18)22)19-15(11-21)14-9-12(3-2-8-20)4-7-17(14)24-19/h4-7,9-10,15,19-22H,2-3,8,11H2,1H3/t15-,19+/m1/s1
InChIKeyZSSOEDOJNKLXOG-BEFAXECRSA-N
MW330.38 g/mol
LogP2.54
Rot. Bonds6

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

4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (PubChem CID 44715489) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID44715489
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@@H]2Oc3ccc(CCCO)cc3[C@H]2CO)ccc1O
InChIInChI=1S/C19H22O5/c1-23-18-10-13(5-6-16(18)22)19-15(11-21)14-9-12(3-2-8-20)4-7-17(14)24-19/h4-7,9-10,15,19-22H,2-3,8,11H2,1H3/t15-,19+/m1/s1
InChIKeyZSSOEDOJNKLXOG-BEFAXECRSA-N
XLogP2.54
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 162673565
2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 78088390
4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 154702982
(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162961461
1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 14524440
(2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098244
(2R,3R,4S,5S,6R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95223221
(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
2-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867621
2-[4-[7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 73157194
(2S,3S,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 162904962

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (CID 44715489) is 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is COc1cc([C@@H]2Oc3ccc(CCCO)cc3[C@H]2CO)ccc1O.
What is the InChIKey of 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The InChIKey is ZSSOEDOJNKLXOG-BEFAXECRSA-N. The full InChI is InChI=1S/C19H22O5/c1-23-18-10-13(5-6-16(18)22)19-15(11-21)14-9-12(3-2-8-20)4-7-17(14)24-19/h4-7,9-10,15,19-22H,2-3,8,11H2,1H3/t15-,19+/m1/s1.
What are the key properties of 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol has a molecular weight of 330.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is sourced from PubChem (CID 44715489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).