(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol

C21H26O5 — CID 10904434

IUPAC(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol
SMILESCOc1ccc(/C=C/C[C@@H](CO)[C@@H](O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26O5/c1-24-18-10-7-15(8-11-18)5-4-6-17(14-22)21(23)16-9-12-19(25-2)20(13-16)26-3/h4-5,7-13,17,21-23H,6,14H2,1-3H3/b5-4+/t17-,21-/m0/s1
InChIKeyNECYZFRKTWYGPO-HCIHWQEHSA-N
MW358.43 g/mol
LogP3.46
Rot. Bonds9

About (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol

(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol (PubChem CID 10904434) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol
PubChem CID10904434
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol
SMILESCOc1ccc(/C=C/C[C@@H](CO)[C@@H](O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26O5/c1-24-18-10-7-15(8-11-18)5-4-6-17(14-22)21(23)16-9-12-19(25-2)20(13-16)26-3/h4-5,7-13,17,21-23H,6,14H2,1-3H3/b5-4+/t17-,21-/m0/s1
InChIKeyNECYZFRKTWYGPO-HCIHWQEHSA-N
XLogP3.46
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol
CID 73118158
(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol
CID 14123326
[2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate
CID 163006254
(E,1R,2R)-1,5-bis(3,4-dimethoxyphenyl)-2-(methoxymethyl)pent-4-en-1-ol
CID 102287543
(1R,2R)-1-[4-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]-3-methoxyphenyl]propane-1,2,3-triol
CID 101225308
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
1,2-dimethoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]benzene
CID 46231236
(E,1S,2S)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,2-diol
CID 10517184
(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propan-1-ol
CID 14018340
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
CID 162958577
(R)-(3,4-dimethoxyphenyl)-[(3R,5R,6R)-6-(3,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]oxan-3-yl]methanol
CID 73349111

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol?
The IUPAC name of (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol (CID 10904434) is (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol.
What is the SMILES notation for (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol?
The canonical SMILES for (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol is COc1ccc(/C=C/C[C@@H](CO)[C@@H](O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol?
The InChIKey is NECYZFRKTWYGPO-HCIHWQEHSA-N. The full InChI is InChI=1S/C21H26O5/c1-24-18-10-7-15(8-11-18)5-4-6-17(14-22)21(23)16-9-12-19(25-2)20(13-16)26-3/h4-5,7-13,17,21-23H,6,14H2,1-3H3/b5-4+/t17-,21-/m0/s1.
What are the key properties of (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol?
(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol has a molecular weight of 358.43 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol is sourced from PubChem (CID 10904434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).