[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

C22H24N2O9 — CID 23807625

IUPAC[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESCCO[C@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(OC)c(O)c1
InChIInChI=1S/C22H24N2O9/c1-3-30-18(8-9-20(26)24-28)21(13-4-6-16(29-2)15(25)10-13)33-22(27)23-14-5-7-17-19(11-14)32-12-31-17/h4-11,18,21,25,28H,3,12H2,1-2H3,(H,23,27)(H,24,26)/b9-8+/t18-,21-/m1/s1
InChIKeyOZRBESQLZRLCTM-PLUMIXRBSA-N
MW460.44 g/mol
LogP2.89
Rot. Bonds9

About [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23807625) has the molecular formula C22H24N2O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID23807625
Molecular FormulaC22H24N2O9
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESCCO[C@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(OC)c(O)c1
InChIInChI=1S/C22H24N2O9/c1-3-30-18(8-9-20(26)24-28)21(13-4-6-16(29-2)15(25)10-13)33-22(27)23-14-5-7-17-19(11-14)32-12-31-17/h4-11,18,21,25,28H,3,12H2,1-2H3,(H,23,27)(H,24,26)/b9-8+/t18-,21-/m1/s1
InChIKeyOZRBESQLZRLCTM-PLUMIXRBSA-N
XLogP2.89
TPSA144.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
CID 23807657
[(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,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23864864
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23807971
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
[(E,1R,2R)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23976344
[(E,1R,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23864585
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23778652
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23864948
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23948627
[(E,1S,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23807614
[(E,1S,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778799

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23807625) is [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is CCO[C@H](/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(OC)c(O)c1.
What is the InChIKey of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is OZRBESQLZRLCTM-PLUMIXRBSA-N. The full InChI is InChI=1S/C22H24N2O9/c1-3-30-18(8-9-20(26)24-28)21(13-4-6-16(29-2)15(25)10-13)33-22(27)23-14-5-7-17-19(11-14)32-12-31-17/h4-11,18,21,25,28H,3,12H2,1-2H3,(H,23,27)(H,24,26)/b9-8+/t18-,21-/m1/s1.
What are the key properties of [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 460.44 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23807625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).