(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol

C27H36O4 — CID 23747634

IUPAC(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1cc(C)c(O)c(C)c1)CCC)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C27H36O4/c1-6-8-20(17-21-15-18(3)26(29)19(4)16-21)9-14-25(28)24(7-2)27(30)22-10-12-23(31-5)13-11-22/h7,10-13,15-17,24-25,27-30H,2,6,8-9,14H2,1,3-5H3/b20-17+/t24-,25-,27-/m1/s1
InChIKeyORKAXYVKZMAHFV-KAGMAXICSA-N
MW424.58 g/mol
LogP5.88
Rot. Bonds11

About (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol

(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol (PubChem CID 23747634) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol
PubChem CID23747634
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1cc(C)c(O)c(C)c1)CCC)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C27H36O4/c1-6-8-20(17-21-15-18(3)26(29)19(4)16-21)9-14-25(28)24(7-2)27(30)22-10-12-23(31-5)13-11-22/h7,10-13,15-17,24-25,27-30H,2,6,8-9,14H2,1,3-5H3/b20-17+/t24-,25-,27-/m1/s1
InChIKeyORKAXYVKZMAHFV-KAGMAXICSA-N
XLogP5.88
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z,1S,2R,3R)-2-ethenyl-7-(2-hydroxyphenyl)-1-(4-methoxyphenyl)-6-phenylhept-6-ene-1,3-diol
CID 23918855
(Z,1S,2R,3R)-2-ethenyl-7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-6-pyridin-2-ylhept-6-ene-1,3-diol
CID 135671111
(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
(Z,2R,3S,4R)-3-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-7-pyridin-2-yloct-7-ene-2,4-diol
CID 135760165
1-(4-methoxyphenyl)decane-1,2-diol
CID 77411526
(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol
CID 23946800
(1S)-1-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 97293367
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
1-[(1S,2R)-2-ethenyl-1-methoxyundecyl]-4-methoxybenzene
CID 122225849
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol?
The IUPAC name of (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol (CID 23747634) is (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol.
What is the SMILES notation for (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol?
The canonical SMILES for (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol is C=C[C@H]([C@H](O)CC/C(=C/c1cc(C)c(O)c(C)c1)CCC)[C@H](O)c1ccc(OC)cc1.
What is the InChIKey of (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol?
The InChIKey is ORKAXYVKZMAHFV-KAGMAXICSA-N. The full InChI is InChI=1S/C27H36O4/c1-6-8-20(17-21-15-18(3)26(29)19(4)16-21)9-14-25(28)24(7-2)27(30)22-10-12-23(31-5)13-11-22/h7,10-13,15-17,24-25,27-30H,2,6,8-9,14H2,1,3-5H3/b20-17+/t24-,25-,27-/m1/s1.
What are the key properties of (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol?
(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol has a molecular weight of 424.58 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)nonane-1,3-diol is sourced from PubChem (CID 23747634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).