(2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol

C18H25NO4 — CID 170989224

IUPAC(2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol
SMILESC/C=C\C(=C\C=C\[C@@H](c1cc(N)c(OC)cc1O)[C@@H](C)O)CO
InChIInChI=1S/C18H25NO4/c1-4-6-13(11-20)7-5-8-14(12(2)21)15-9-16(19)18(23-3)10-17(15)22/h4-10,12,14,20-22H,11,19H2,1-3H3/b6-4-,8-5+,13-7-/t12-,14-/m1/s1
InChIKeyJETJJPJGSHARMG-JUHAXIMWSA-N
MW319.40 g/mol
LogP2.50
Rot. Bonds7

About (2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol

(2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol (PubChem CID 170989224) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol.

Molecular Properties

Compound Name(2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol
PubChem CID170989224
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol
SMILESC/C=C\C(=C\C=C\[C@@H](c1cc(N)c(OC)cc1O)[C@@H](C)O)CO
InChIInChI=1S/C18H25NO4/c1-4-6-13(11-20)7-5-8-14(12(2)21)15-9-16(19)18(23-3)10-17(15)22/h4-10,12,14,20-22H,11,19H2,1-3H3/b6-4-,8-5+,13-7-/t12-,14-/m1/s1
InChIKeyJETJJPJGSHARMG-JUHAXIMWSA-N
XLogP2.50
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol?
The IUPAC name of (2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol (CID 170989224) is (2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol.
What is the SMILES notation for (2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol?
The canonical SMILES for (2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol is C/C=C\C(=C\C=C\[C@@H](c1cc(N)c(OC)cc1O)[C@@H](C)O)CO.
What is the InChIKey of (2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol?
The InChIKey is JETJJPJGSHARMG-JUHAXIMWSA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-6-13(11-20)7-5-8-14(12(2)21)15-9-16(19)18(23-3)10-17(15)22/h4-10,12,14,20-22H,11,19H2,1-3H3/b6-4-,8-5+,13-7-/t12-,14-/m1/s1.
What are the key properties of (2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol?
(2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol has a molecular weight of 319.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6S,7R)-6-(5-amino-2-hydroxy-4-methoxyphenyl)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,7-diol is sourced from PubChem (CID 170989224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).