[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate

C22H24N2O8 — CID 23948627

IUPAC[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C22H24N2O8/c1-29-18(4-2-3-5-20(26)24-28)21(14-6-9-16(25)10-7-14)32-22(27)23-15-8-11-17-19(12-15)31-13-30-17/h3,5-12,18,21,25,28H,2,4,13H2,1H3,(H,23,27)(H,24,26)/b5-3+/t18-,21-/m1/s1
InChIKeyLKEMGUPBZAXEPM-NCOWTXHESA-N
MW444.44 g/mol
LogP3.27
Rot. Bonds9

About [(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate

[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23948627) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is [(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID23948627
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Name[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESCO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C22H24N2O8/c1-29-18(4-2-3-5-20(26)24-28)21(14-6-9-16(25)10-7-14)32-22(27)23-15-8-11-17-19(12-15)31-13-30-17/h3,5-12,18,21,25,28H,2,4,13H2,1H3,(H,23,27)(H,24,26)/b5-3+/t18-,21-/m1/s1
InChIKeyLKEMGUPBZAXEPM-NCOWTXHESA-N
XLogP3.27
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864918
[(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,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23864948
(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865139
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807994
[(E,1S,2S)-7-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892887
[(E,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
[(E,1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23920734
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23836890
[(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
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
[(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)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of [(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23948627) is [(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for [(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for [(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate is CO[C@H](CC/C=C/C(=O)NO)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)cc1.
What is the InChIKey of [(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is LKEMGUPBZAXEPM-NCOWTXHESA-N. The full InChI is InChI=1S/C22H24N2O8/c1-29-18(4-2-3-5-20(26)24-28)21(14-6-9-16(25)10-7-14)32-22(27)23-15-8-11-17-19(12-15)31-13-30-17/h3,5-12,18,21,25,28H,2,4,13H2,1H3,(H,23,27)(H,24,26)/b5-3+/t18-,21-/m1/s1.
What are the key properties of [(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
[(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 444.44 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23948627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).