(1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol

C20H24O5 — CID 162830057

IUPAC(1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol
SMILESCOc1cc(/C=C/CO)ccc1C[C@H](CO)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C20H24O5/c1-25-19-11-14(3-2-10-21)4-5-16(19)12-17(13-22)20(24)15-6-8-18(23)9-7-15/h2-9,11,17,20-24H,10,12-13H2,1H3/b3-2+/t17-,20-/m1/s1
InChIKeyHCMFTRPSMOLYLT-REUWKZPGSA-N
MW344.41 g/mol
LogP2.29
Rot. Bonds8

About (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol

(1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol (PubChem CID 162830057) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol
PubChem CID162830057
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol
SMILESCOc1cc(/C=C/CO)ccc1C[C@H](CO)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C20H24O5/c1-25-19-11-14(3-2-10-21)4-5-16(19)12-17(13-22)20(24)15-6-8-18(23)9-7-15/h2-9,11,17,20-24H,10,12-13H2,1H3/b3-2+/t17-,20-/m1/s1
InChIKeyHCMFTRPSMOLYLT-REUWKZPGSA-N
XLogP2.29
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol with MolForge

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Related Compounds

(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]propane-1,3-diol
CID 14123326
(1R,2R)-1-[4-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]-3-methoxyphenyl]propane-1,2,3-triol
CID 101225308
5-(3-hydroxyprop-1-enyl)-2-methoxyphenol
CID 79334673
(E)-3-(4-chloro-3-methoxyphenyl)prop-2-en-1-ol
CID 130131205
(E,1R,2R)-1,5-bis(3,4-dimethoxyphenyl)-2-(methoxymethyl)pent-4-en-1-ol
CID 102287543
(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
3-(3-amino-4-methoxyphenyl)prop-2-en-1-ol
CID 66664968
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-en-1-ol
CID 169454426
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxybenzoic acid
CID 101130006
4-(3-hydroxyprop-1-enyl)-2-methoxybenzoic acid
CID 169453817

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol?
The IUPAC name of (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol (CID 162830057) is (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol.
What is the SMILES notation for (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol?
The canonical SMILES for (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol is COc1cc(/C=C/CO)ccc1C[C@H](CO)[C@H](O)c1ccc(O)cc1.
What is the InChIKey of (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol?
The InChIKey is HCMFTRPSMOLYLT-REUWKZPGSA-N. The full InChI is InChI=1S/C20H24O5/c1-25-19-11-14(3-2-10-21)4-5-16(19)12-17(13-22)20(24)15-6-8-18(23)9-7-15/h2-9,11,17,20-24H,10,12-13H2,1H3/b3-2+/t17-,20-/m1/s1.
What are the key properties of (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol?
(1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol has a molecular weight of 344.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-hydroxyphenyl)-2-[[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl]methyl]propane-1,3-diol is sourced from PubChem (CID 162830057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).