ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate

C20H28O5 — CID 23890818

IUPACethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)CC)[C@H](O)C(=O)OCC
InChIInChI=1S/C20H28O5/c1-4-14(13-15-9-7-8-10-17(15)21)11-12-18(22)16(5-2)19(23)20(24)25-6-3/h5,7-10,13,16,18-19,21-23H,2,4,6,11-12H2,1,3H3/b14-13+/t16-,18-,19+/m1/s1
InChIKeyMQJYTVDODYCOGZ-MRUVVIFOSA-N
MW348.44 g/mol
LogP3.05
Rot. Bonds10

About ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate

ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate (PubChem CID 23890818) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate.

Molecular Properties

Compound Nameethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate
PubChem CID23890818
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Nameethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)CC)[C@H](O)C(=O)OCC
InChIInChI=1S/C20H28O5/c1-4-14(13-15-9-7-8-10-17(15)21)11-12-18(22)16(5-2)19(23)20(24)25-6-3/h5,7-10,13,16,18-19,21-23H,2,4,6,11-12H2,1,3H3/b14-13+/t16-,18-,19+/m1/s1
InChIKeyMQJYTVDODYCOGZ-MRUVVIFOSA-N
XLogP3.05
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,7E)-3-ethenyl-7-[(2-hydroxyphenyl)methylidene]decane-2,4-diol
CID 23834664
(1S,2R,3R,6E)-2-ethenyl-6-[(2-hydroxyphenyl)methylidene]-1-thiophen-2-ylnonane-1,3-diol
CID 23834665
(E,2S,3R,4R)-3-ethenyl-8-(2-hydroxyphenyl)-7-methyloct-7-ene-1,2,4-triol
CID 23834663
ethyl (Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-2,4-dihydroxy-7-pyridin-2-yloct-7-enoate
CID 135846898
(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol
CID 23776822
(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol
CID 23918855
propyl 2-ethoxy-3-(2-hydroxyphenyl)prop-2-enoate
CID 175118534
(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-phenyl-1-thiophen-2-ylhept-6-ene-1,3-diol
CID 23890819
(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol
CID 23946800
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918307
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270
(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-6-pyridin-2-yl-1-thiophen-2-ylhept-6-ene-1,3-diol
CID 135671112

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate?
The IUPAC name of ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate (CID 23890818) is ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate.
What is the SMILES notation for ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate?
The canonical SMILES for ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate is C=C[C@H]([C@H](O)CC/C(=C/c1ccccc1O)CC)[C@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate?
The InChIKey is MQJYTVDODYCOGZ-MRUVVIFOSA-N. The full InChI is InChI=1S/C20H28O5/c1-4-14(13-15-9-7-8-10-17(15)21)11-12-18(22)16(5-2)19(23)20(24)25-6-3/h5,7-10,13,16,18-19,21-23H,2,4,6,11-12H2,1,3H3/b14-13+/t16-,18-,19+/m1/s1.
What are the key properties of ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate?
ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate has a molecular weight of 348.44 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R,7E)-3-ethenyl-2,4-dihydroxy-7-[(2-hydroxyphenyl)methylidene]nonanoate is sourced from PubChem (CID 23890818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).