[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate

C23H26N2O8 — CID 23920416

IUPAC[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CC/C=C/C(=O)NO)cc1O
InChIInChI=1S/C23H26N2O8/c1-14(5-3-4-6-21(27)25-29)22(15-7-9-18(30-2)17(26)11-15)33-23(28)24-16-8-10-19-20(12-16)32-13-31-19/h4,6-12,14,22,26,29H,3,5,13H2,1-2H3,(H,24,28)(H,25,27)/b6-4+/t14-,22-/m0/s1
InChIKeyPCKSIOMGJNWXSK-XXCHNGAQSA-N
MW458.47 g/mol
LogP3.90
Rot. Bonds9

About [(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate

[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23920416) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is [(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID23920416
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CC/C=C/C(=O)NO)cc1O
InChIInChI=1S/C23H26N2O8/c1-14(5-3-4-6-21(27)25-29)22(15-7-9-18(30-2)17(26)11-15)33-23(28)24-16-8-10-19-20(12-16)32-13-31-19/h4,6-12,14,22,26,29H,3,5,13H2,1-2H3,(H,24,28)(H,25,27)/b6-4+/t14-,22-/m0/s1
InChIKeyPCKSIOMGJNWXSK-XXCHNGAQSA-N
XLogP3.90
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.90
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

[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892351
[(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-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23948627
[(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,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23976369
[(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-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
CID 23807657
(E,6R,7R)-N,7-dihydroxy-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enamide
CID 23976287
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
[(E,1R,2S)-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylphenyl)carbamate
CID 23864585
(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23892358

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of [(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) is [(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for [(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for [(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate is COc1ccc([C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CC/C=C/C(=O)NO)cc1O.
What is the InChIKey of [(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is PCKSIOMGJNWXSK-XXCHNGAQSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-14(5-3-4-6-21(27)25-29)22(15-7-9-18(30-2)17(26)11-15)33-23(28)24-16-8-10-19-20(12-16)32-13-31-19/h4,6-12,14,22,26,29H,3,5,13H2,1-2H3,(H,24,28)(H,25,27)/b6-4+/t14-,22-/m0/s1.
What are the key properties of [(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 458.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23920416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).