(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol

C28H32O3 — CID 23776822

IUPAC(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)c2ccccc12)CCC)[C@H](O)c1ccccc1
InChIInChI=1S/C28H32O3/c1-3-10-20(19-22-16-18-27(30)25-14-9-8-13-24(22)25)15-17-26(29)23(4-2)28(31)21-11-6-5-7-12-21/h4-9,11-14,16,18-19,23,26,28-31H,2-3,10,15,17H2,1H3/b20-19+/t23-,26-,28-/m1/s1
InChIKeyJIZOKYLONYZQMK-SAZITMRUSA-N
MW416.56 g/mol
LogP6.41
Rot. Bonds10

About (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol

(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol (PubChem CID 23776822) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol
PubChem CID23776822
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)c2ccccc12)CCC)[C@H](O)c1ccccc1
InChIInChI=1S/C28H32O3/c1-3-10-20(19-22-16-18-27(30)25-14-9-8-13-24(22)25)15-17-26(29)23(4-2)28(31)21-11-6-5-7-12-21/h4-9,11-14,16,18-19,23,26,28-31H,2-3,10,15,17H2,1H3/b20-19+/t23-,26-,28-/m1/s1
InChIKeyJIZOKYLONYZQMK-SAZITMRUSA-N
XLogP6.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol?
The IUPAC name of (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol (CID 23776822) is (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol.
What is the SMILES notation for (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol?
The canonical SMILES for (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol is C=C[C@H]([C@H](O)CC/C(=C/c1ccc(O)c2ccccc12)CCC)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol?
The InChIKey is JIZOKYLONYZQMK-SAZITMRUSA-N. The full InChI is InChI=1S/C28H32O3/c1-3-10-20(19-22-16-18-27(30)25-14-9-8-13-24(22)25)15-17-26(29)23(4-2)28(31)21-11-6-5-7-12-21/h4-9,11-14,16,18-19,23,26,28-31H,2-3,10,15,17H2,1H3/b20-19+/t23-,26-,28-/m1/s1.
What are the key properties of (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol?
(1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol has a molecular weight of 416.56 g/mol, XLogP of 6.41, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6E)-2-ethenyl-6-[(4-hydroxynaphthalen-1-yl)methylidene]-1-phenylnonane-1,3-diol is sourced from PubChem (CID 23776822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).