4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol

C17H18O5 — CID 163024424

IUPAC4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol
SMILESOC[C@@H](O)[C@H](C=Cc1ccc(O)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/t14-,17-/m1/s1
InChIKeyUWWISKPOVFKUES-RHSMWYFYSA-N
MW302.33 g/mol
LogP1.95
Rot. Bonds5

About 4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol

4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol (PubChem CID 163024424) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol
PubChem CID163024424
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol
SMILESOC[C@@H](O)[C@H](C=Cc1ccc(O)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/t14-,17-/m1/s1
InChIKeyUWWISKPOVFKUES-RHSMWYFYSA-N
XLogP1.95
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol
CID 162929249
(2S,3S)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol
CID 91558064
(E,2S,3S)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol
CID 15558522
(E,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-4-ene-1,2-diol
CID 70698191
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
(1S)-1-(4-hydroxyphenyl)propane-1,2,3-triol
CID 141239504
4-(3-methylbut-1-enyl)phenol
CID 57250794
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
(E,2R,3R,4S)-6-phenylhex-5-ene-1,2,3,4-tetrol
CID 71511914
4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]phenol
CID 122603280
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
4-[(3R)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]-2-methoxyphenol
CID 162899883

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol (CID 163024424) is 4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol is OC[C@@H](O)[C@H](C=Cc1ccc(O)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol?
The InChIKey is UWWISKPOVFKUES-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/t14-,17-/m1/s1.
What are the key properties of 4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol?
4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol has a molecular weight of 302.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol is sourced from PubChem (CID 163024424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).