4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

C21H26O6 — CID 101057405

IUPAC4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@@H]2Oc3c(OC)cc([C@H](OC)[C@@H](C)O)cc3[C@H]2C)ccc1O
InChIInChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3/t11-,12-,19-,20-/m1/s1
InChIKeyDHRVKFSLKMAPEL-IIBDXVJDSA-N
MW374.43 g/mol
LogP3.71
Rot. Bonds6

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

4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (PubChem CID 101057405) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID101057405
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@@H]2Oc3c(OC)cc([C@H](OC)[C@@H](C)O)cc3[C@H]2C)ccc1O
InChIInChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3/t11-,12-,19-,20-/m1/s1
InChIKeyDHRVKFSLKMAPEL-IIBDXVJDSA-N
XLogP3.71
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R)-1-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propane-1,2-diol
CID 10832365
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 162955070
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
2-methoxy-4-[7-methoxy-5-(7-methoxy-3-methyl-5-propyl-2,3-dihydro-1-benzofuran-2-yl)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162462128
2-methoxy-4-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162670180
(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
4-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)benzene-1,2-diol
CID 75078955
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
1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone
CID 163085363
4-[(2S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 154702982
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (CID 101057405) is 4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is COc1cc([C@@H]2Oc3c(OC)cc([C@H](OC)[C@@H](C)O)cc3[C@H]2C)ccc1O.
What is the InChIKey of 4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The InChIKey is DHRVKFSLKMAPEL-IIBDXVJDSA-N. The full InChI is InChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3/t11-,12-,19-,20-/m1/s1.
What are the key properties of 4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol has a molecular weight of 374.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is sourced from PubChem (CID 101057405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).