(E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide

C15H21NO5 — CID 23976287

IUPAC(E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide
SMILESCOc1ccc([C@H](O)[C@H](C)CC/C=C/C(=O)NO)cc1O
InChIInChI=1S/C15H21NO5/c1-10(5-3-4-6-14(18)16-20)15(19)11-7-8-13(21-2)12(17)9-11/h4,6-10,15,17,19-20H,3,5H2,1-2H3,(H,16,18)/b6-4+/t10-,15-/m1/s1
InChIKeyAPOGXRWUIPLERK-KBVRAREESA-N
MW295.33 g/mol
LogP1.91
Rot. Bonds7

About (E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide

(E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide (PubChem CID 23976287) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide.

Molecular Properties

Compound Name(E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide
PubChem CID23976287
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide
SMILESCOc1ccc([C@H](O)[C@H](C)CC/C=C/C(=O)NO)cc1O
InChIInChI=1S/C15H21NO5/c1-10(5-3-4-6-14(18)16-20)15(19)11-7-8-13(21-2)12(17)9-11/h4,6-10,15,17,19-20H,3,5H2,1-2H3,(H,16,18)/b6-4+/t10-,15-/m1/s1
InChIKeyAPOGXRWUIPLERK-KBVRAREESA-N
XLogP1.91
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(E,6R,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23836257
(E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23807581
[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23976369
[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920416
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23778652
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
[(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23948282
(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23892358
tert-butyl 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2-methylpropanoate
CID 66337444
[(E,1R,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23864585
(E,7R)-N,7-dihydroxy-7-(4-hydroxyphenyl)hept-2-enamide
CID 23864545
(E,5R)-N-(2-aminophenyl)-5-hydroxy-5-(3-hydroxy-4-methoxyphenyl)pent-2-enamide
CID 23948201

Frequently Asked Questions

What is the IUPAC name of (E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide?
The IUPAC name of (E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide (CID 23976287) is (E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide.
What is the SMILES notation for (E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide?
The canonical SMILES for (E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide is COc1ccc([C@H](O)[C@H](C)CC/C=C/C(=O)NO)cc1O.
What is the InChIKey of (E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide?
The InChIKey is APOGXRWUIPLERK-KBVRAREESA-N. The full InChI is InChI=1S/C15H21NO5/c1-10(5-3-4-6-14(18)16-20)15(19)11-7-8-13(21-2)12(17)9-11/h4,6-10,15,17,19-20H,3,5H2,1-2H3,(H,16,18)/b6-4+/t10-,15-/m1/s1.
What are the key properties of (E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide?
(E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide has a molecular weight of 295.33 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide is sourced from PubChem (CID 23976287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).