(E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol

C21H34O3 — CID 59263593

IUPAC(E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol
SMILESCCCCC[C@H](O)Cc1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC
InChIInChI=1S/C21H34O3/c1-3-5-7-12-19(22)16-18-11-9-8-10-17(18)14-15-21(24)20(23)13-6-4-2/h8-11,14-15,19-24H,3-7,12-13,16H2,1-2H3/b15-14+/t19-,20-,21+/m0/s1
InChIKeyHOUXLFFGBOGEPF-HKYAMAMJSA-N
MW334.50 g/mol
LogP4.10
Rot. Bonds12

About (E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol

(E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol (PubChem CID 59263593) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol.

Molecular Properties

Compound Name(E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol
PubChem CID59263593
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol
SMILESCCCCC[C@H](O)Cc1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC
InChIInChI=1S/C21H34O3/c1-3-5-7-12-19(22)16-18-11-9-8-10-17(18)14-15-21(24)20(23)13-6-4-2/h8-11,14-15,19-24H,3-7,12-13,16H2,1-2H3/b15-14+/t19-,20-,21+/m0/s1
InChIKeyHOUXLFFGBOGEPF-HKYAMAMJSA-N
XLogP4.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal
CID 126603596
1-naphthalen-1-ylnonan-2-ol
CID 19902465
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
1-(2-fluorophenyl)octan-2-ol
CID 62606363
1-(2,3-difluorophenyl)dodecan-2-ol
CID 115789113
1-(2-methoxyphenyl)hexan-2-ol
CID 62607835
1-[2-(nitrosomethyl)phenyl]octan-2-ol
CID 54314605
[2-(2-hydroxydodecyl)phenyl]-phenylmethanone
CID 54510367
1-(2,3-dichlorophenyl)heptan-2-ol
CID 107307492
1-(3-chloro-2-fluorophenyl)nonan-2-ol
CID 82803298
1-(3-chloro-2-fluorophenyl)decan-2-ol
CID 82803410
ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)
CID 157231846

Frequently Asked Questions

What is the IUPAC name of (E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol?
The IUPAC name of (E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol (CID 59263593) is (E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol.
What is the SMILES notation for (E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol?
The canonical SMILES for (E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol is CCCCC[C@H](O)Cc1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC.
What is the InChIKey of (E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol?
The InChIKey is HOUXLFFGBOGEPF-HKYAMAMJSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-5-7-12-19(22)16-18-11-9-8-10-17(18)14-15-21(24)20(23)13-6-4-2/h8-11,14-15,19-24H,3-7,12-13,16H2,1-2H3/b15-14+/t19-,20-,21+/m0/s1.
What are the key properties of (E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol?
(E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol has a molecular weight of 334.50 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol is sourced from PubChem (CID 59263593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).