(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol

C20H22O5 — CID 71575494

IUPAC(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol
SMILESC/C=C/c1ccc(O[C@H](C)[C@H](O)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C20H22O5/c1-4-5-14-6-8-17(18(10-14)22-3)25-13(2)20(21)15-7-9-16-19(11-15)24-12-23-16/h4-11,13,20-21H,12H2,1-3H3/b5-4+/t13-,20+/m1/s1
InChIKeyGGBKDCVGZUNOHB-VJKFFZBSSA-N
MW342.39 g/mol
LogP3.96
Rot. Bonds6

About (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol

(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol (PubChem CID 71575494) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol
PubChem CID71575494
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol
SMILESC/C=C/c1ccc(O[C@H](C)[C@H](O)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C20H22O5/c1-4-5-14-6-8-17(18(10-14)22-3)25-13(2)20(21)15-7-9-16-19(11-15)24-12-23-16/h4-11,13,20-21H,12H2,1-3H3/b5-4+/t13-,20+/m1/s1
InChIKeyGGBKDCVGZUNOHB-VJKFFZBSSA-N
XLogP3.96
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol
CID 176589639
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 6125186
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 162895415
1-(1,3-benzodioxol-5-yl)-2-[4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 11399874
(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 11585724
(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4S,5R)-5-[4-[(1R,2S)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 94266112
1-(1,3-benzodioxol-5-yl)-2-[4-[2-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 151779374
bis(1-(1,3-benzodioxol-5-yl)-2-[4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol);4-[2-[4-[5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol;1-(3,4-dimethoxyphenyl)-2-[4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 160989339
1-[3-methoxy-4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]phenyl]propane-1,2-diol
CID 164608626
1-(1,3-benzodioxol-5-yl)-2-[4-[4-[(2R,3S,4S,5R)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-2-methoxyphenoxy]propan-1-ol
CID 102324179
3-[4-[(2S,3R,4R)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl]-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-ol
CID 59531228
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol?
The IUPAC name of (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol (CID 71575494) is (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol.
What is the SMILES notation for (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol?
The canonical SMILES for (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol is C/C=C/c1ccc(O[C@H](C)[C@H](O)c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol?
The InChIKey is GGBKDCVGZUNOHB-VJKFFZBSSA-N. The full InChI is InChI=1S/C20H22O5/c1-4-5-14-6-8-17(18(10-14)22-3)25-13(2)20(21)15-7-9-16-19(11-15)24-12-23-16/h4-11,13,20-21H,12H2,1-3H3/b5-4+/t13-,20+/m1/s1.
What are the key properties of (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol?
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol has a molecular weight of 342.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol is sourced from PubChem (CID 71575494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).