(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol

C19H24O6 — CID 162964264

IUPAC(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
SMILESCOc1cc([C@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2)ccc1O
InChIInChI=1S/C19H24O6/c1-24-17-11-14(6-9-16(17)22)19(23)18(12-21)25-15-7-4-13(5-8-15)3-2-10-20/h4-9,11,18-23H,2-3,10,12H2,1H3/t18-,19+/m1/s1
InChIKeyPVGGALQBYIOMOY-MOPGFXCFSA-N
MW348.40 g/mol
LogP1.80
Rot. Bonds9

About (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol

(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol (PubChem CID 162964264) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
PubChem CID162964264
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
SMILESCOc1cc([C@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2)ccc1O
InChIInChI=1S/C19H24O6/c1-24-17-11-14(6-9-16(17)22)19(23)18(12-21)25-15-7-4-13(5-8-15)3-2-10-20/h4-9,11,18-23H,2-3,10,12H2,1H3/t18-,19+/m1/s1
InChIKeyPVGGALQBYIOMOY-MOPGFXCFSA-N
XLogP1.80
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol
CID 163017391
2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 102053672
2-[4-[2-[4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 132938044
(1S,2R)-2-[4-[(1S,2R)-2-[4-[(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 10557230
(2S,3R,4S,5R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 163075845
(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
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
(1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 162917938
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
(2S,3R,4R,5R,6R)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
CID 162826789
(2S,3R,4R,5R,6S)-2-[3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
CID 162826788

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol?
The IUPAC name of (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol (CID 162964264) is (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol.
What is the SMILES notation for (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol?
The canonical SMILES for (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol is COc1cc([C@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2)ccc1O.
What is the InChIKey of (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol?
The InChIKey is PVGGALQBYIOMOY-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H24O6/c1-24-17-11-14(6-9-16(17)22)19(23)18(12-21)25-15-7-4-13(5-8-15)3-2-10-20/h4-9,11,18-23H,2-3,10,12H2,1H3/t18-,19+/m1/s1.
What are the key properties of (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol?
(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol has a molecular weight of 348.40 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol is sourced from PubChem (CID 162964264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).