(1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol

C21H30O8 — CID 139195573

IUPAC(1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol
SMILESCO.COc1cc(C[C@@H](CO)[C@H](CO)[C@H](O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H26O7.CH4O/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2;1-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3;2H,1H3/t14-,15-,20+;/m0./s1
InChIKeyLSBIHTWVPXRTCP-PGLPBEOESA-N
MW410.46 g/mol
LogP1.22
Rot. Bonds9

About (1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol

(1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol (PubChem CID 139195573) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is (1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol.

Molecular Properties

Compound Name(1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol
PubChem CID139195573
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name(1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol
SMILESCO.COc1cc(C[C@@H](CO)[C@H](CO)[C@H](O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H26O7.CH4O/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2;1-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3;2H,1H3/t14-,15-,20+;/m0./s1
InChIKeyLSBIHTWVPXRTCP-PGLPBEOESA-N
XLogP1.22
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R,3S)-4-hydroxy-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 38349915
4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol
CID 163702923
(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
CID 11303844
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 163186315
2-[4-(2,3-dihydroxypropyl)-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162997031
4-(2-hydroxy-4-methylpentyl)-2-methoxyphenol
CID 139528685
1-(4-hydroxy-3-methoxyphenyl)butane-2,3-diol
CID 71398900
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol
CID 10664426
4-[(2R,3R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-methylphosphanyloxy-2-(methylphosphanyloxymethyl)butyl]-2-methoxyphenol
CID 155415603

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol?
The IUPAC name of (1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol (CID 139195573) is (1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol.
What is the SMILES notation for (1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol?
The canonical SMILES for (1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol is CO.COc1cc(C[C@@H](CO)[C@H](CO)[C@H](O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol?
The InChIKey is LSBIHTWVPXRTCP-PGLPBEOESA-N. The full InChI is InChI=1S/C20H26O7.CH4O/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2;1-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3;2H,1H3/t14-,15-,20+;/m0./s1.
What are the key properties of (1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol?
(1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol has a molecular weight of 410.46 g/mol, XLogP of 1.22, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol;methanol is sourced from PubChem (CID 139195573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).