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

C22H28O6 — CID 14123326

IUPAC(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol
SMILESCOc1ccc(/C=C/C[C@H](CO)[C@@H](O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H28O6/c1-25-18-10-8-15(12-20(18)27-3)6-5-7-17(14-23)22(24)16-9-11-19(26-2)21(13-16)28-4/h5-6,8-13,17,22-24H,7,14H2,1-4H3/b6-5+/t17-,22+/m1/s1
InChIKeyCTZAPYMTKXSGQH-HEFNZMQWSA-N
MW388.46 g/mol
LogP3.47
Rot. Bonds10

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

(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol (PubChem CID 14123326) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol
PubChem CID14123326
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol
SMILESCOc1ccc(/C=C/C[C@H](CO)[C@@H](O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H28O6/c1-25-18-10-8-15(12-20(18)27-3)6-5-7-17(14-23)22(24)16-9-11-19(26-2)21(13-16)28-4/h5-6,8-13,17,22-24H,7,14H2,1-4H3/b6-5+/t17-,22+/m1/s1
InChIKeyCTZAPYMTKXSGQH-HEFNZMQWSA-N
XLogP3.47
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol
CID 10904434
1-(3,4-dimethoxyphenyl)-2-[3-(4-methoxyphenyl)prop-2-enyl]propane-1,3-diol
CID 73118158
(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
[2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-5-(4-methoxyphenyl)pent-4-enyl] 2-(hydroxymethyl)but-2-enoate
CID 163006254
(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
CID 162958577
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propan-1-ol
CID 14018340
(1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol
CID 162830057
1-[3-methoxy-4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]phenyl]propane-1,2-diol
CID 164608626
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene
CID 122188364

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol?
The IUPAC name of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol (CID 14123326) is (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol.
What is the SMILES notation for (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol?
The canonical SMILES for (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol is COc1ccc(/C=C/C[C@H](CO)[C@@H](O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol?
The InChIKey is CTZAPYMTKXSGQH-HEFNZMQWSA-N. The full InChI is InChI=1S/C22H28O6/c1-25-18-10-8-15(12-20(18)27-3)6-5-7-17(14-23)22(24)16-9-11-19(26-2)21(13-16)28-4/h5-6,8-13,17,22-24H,7,14H2,1-4H3/b6-5+/t17-,22+/m1/s1.
What are the key properties of (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol?
(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol has a molecular weight of 388.46 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol is sourced from PubChem (CID 14123326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).