(E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide

C16H23NO6 — CID 23920841

IUPAC(E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide
SMILESCO[C@@H](CC/C=C/C(=O)NO)[C@@H](O)c1ccccc1OCCO
InChIInChI=1S/C16H23NO6/c1-22-14(8-4-5-9-15(19)17-21)16(20)12-6-2-3-7-13(12)23-11-10-18/h2-3,5-7,9,14,16,18,20-21H,4,8,10-11H2,1H3,(H,17,19)/b9-5+/t14-,16-/m0/s1
InChIKeyOQDKGESXQWWWGL-QVDQZQSHSA-N
MW325.36 g/mol
LogP0.95
Rot. Bonds10

About (E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide

(E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide (PubChem CID 23920841) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is (E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide.

Molecular Properties

Compound Name(E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide
PubChem CID23920841
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide
SMILESCO[C@@H](CC/C=C/C(=O)NO)[C@@H](O)c1ccccc1OCCO
InChIInChI=1S/C16H23NO6/c1-22-14(8-4-5-9-15(19)17-21)16(20)12-6-2-3-7-13(12)23-11-10-18/h2-3,5-7,9,14,16,18,20-21H,4,8,10-11H2,1H3,(H,17,19)/b9-5+/t14-,16-/m0/s1
InChIKeyOQDKGESXQWWWGL-QVDQZQSHSA-N
XLogP0.95
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one
CID 175584858
2-methoxy-1-(2-propoxyphenyl)butan-1-ol
CID 116710813
[(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23808115
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
(1S)-1-[2-(2-hydroxyethoxy)phenyl]ethanol
CID 78931625
2,2-dimethoxy-1-[2-(2-methoxyethoxy)phenyl]ethanol
CID 104658798
(1R)-1-[2-(2-hydroxyethoxy)phenyl]butane-1,4-diol
CID 23779044
(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23864980
(E)-3-(2-ethoxyphenyl)-N-(4-hydroxy-1-methoxybutan-2-yl)prop-2-enamide
CID 103851116
(E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide
CID 23976287
(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23976838
(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23779056

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide?
The IUPAC name of (E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide (CID 23920841) is (E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide.
What is the SMILES notation for (E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide?
The canonical SMILES for (E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide is CO[C@@H](CC/C=C/C(=O)NO)[C@@H](O)c1ccccc1OCCO.
What is the InChIKey of (E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide?
The InChIKey is OQDKGESXQWWWGL-QVDQZQSHSA-N. The full InChI is InChI=1S/C16H23NO6/c1-22-14(8-4-5-9-15(19)17-21)16(20)12-6-2-3-7-13(12)23-11-10-18/h2-3,5-7,9,14,16,18,20-21H,4,8,10-11H2,1H3,(H,17,19)/b9-5+/t14-,16-/m0/s1.
What are the key properties of (E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide?
(E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide has a molecular weight of 325.36 g/mol, XLogP of 0.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide is sourced from PubChem (CID 23920841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).