(1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol

C22H26O5 — CID 176589639

IUPAC(1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol
SMILESC/C=C/c1cc(OC)c(C[C@H](C)[C@@H](O)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C22H26O5/c1-5-6-15-10-19(24-3)17(20(11-15)25-4)9-14(2)22(23)16-7-8-18-21(12-16)27-13-26-18/h5-8,10-12,14,22-23H,9,13H2,1-4H3/b6-5+/t14-,22+/m0/s1
InChIKeyOKWZLSOEZVJQML-YBHNESBGSA-N
MW370.45 g/mol
LogP4.38
Rot. Bonds7

About (1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol

(1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol (PubChem CID 176589639) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol
PubChem CID176589639
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol
SMILESC/C=C/c1cc(OC)c(C[C@H](C)[C@@H](O)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C22H26O5/c1-5-6-15-10-19(24-3)17(20(11-15)25-4)9-14(2)22(23)16-7-8-18-21(12-16)27-13-26-18/h5-8,10-12,14,22-23H,9,13H2,1-4H3/b6-5+/t14-,22+/m0/s1
InChIKeyOKWZLSOEZVJQML-YBHNESBGSA-N
XLogP4.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol
CID 71575494
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,6-dimethoxyphenyl)-2-methylpropan-1-ol
CID 91311438
(1S,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
CID 102056207
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
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
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
CID 11303844
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol?
The IUPAC name of (1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol (CID 176589639) is (1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for (1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol?
The canonical SMILES for (1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol is C/C=C/c1cc(OC)c(C[C@H](C)[C@@H](O)c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of (1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol?
The InChIKey is OKWZLSOEZVJQML-YBHNESBGSA-N. The full InChI is InChI=1S/C22H26O5/c1-5-6-15-10-19(24-3)17(20(11-15)25-4)9-14(2)22(23)16-7-8-18-21(12-16)27-13-26-18/h5-8,10-12,14,22-23H,9,13H2,1-4H3/b6-5+/t14-,22+/m0/s1.
What are the key properties of (1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol?
(1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol has a molecular weight of 370.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(1,3-benzodioxol-5-yl)-3-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 176589639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).