4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide

C29H28N2O10 — CID 163155390

IUPAC4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc([NH+]([O-])O)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C29H28N2O10/c1-36-22-8-15(9-23(37-2)27(22)38-3)24-17-10-20-21(41-13-40-20)11-18(17)26(19-12-39-29(33)25(19)24)30-28(32)14-4-6-16(7-5-14)31(34)35/h4-11,19,24-26,31,34H,12-13H2,1-3H3,(H,30,32)/t19-,24+,25-,26+/m0/s1
InChIKeyOXPJFRMCQUPDKO-QNMIOERPSA-N
MW564.55 g/mol
LogP2.25
Rot. Bonds7

About 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide

4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide (PubChem CID 163155390) has the molecular formula C29H28N2O10 and a molecular weight of 564.55 g/mol. Its IUPAC name is 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide
PubChem CID163155390
Molecular FormulaC29H28N2O10
Molecular Weight564.55 g/mol
Exact Mass564.17
IUPAC Name4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc([NH+]([O-])O)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C29H28N2O10/c1-36-22-8-15(9-23(37-2)27(22)38-3)24-17-10-20-21(41-13-40-20)11-18(17)26(19-12-39-29(33)25(19)24)30-28(32)14-4-6-16(7-5-14)31(34)35/h4-11,19,24-26,31,34H,12-13H2,1-3H3,(H,30,32)/t19-,24+,25-,26+/m0/s1
InChIKeyOXPJFRMCQUPDKO-QNMIOERPSA-N
XLogP2.25
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide with MolForge

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Related Compounds

N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]benzamide
CID 44512200
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 45371563
N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 75112223
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71518877
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrate
CID 56967273
N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide
CID 44512262
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(3,5-dimethoxyphenyl)triazole-4-carboxamide
CID 130428473
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(4-hydroxyphenyl)triazole-4-carboxamide
CID 130428759
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(4-chlorophenyl)triazole-4-carboxamide
CID 130428814
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-fluoropyridine-3-carboxamide
CID 144849759

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide (CID 163155390) is 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc([NH+]([O-])O)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide?
The InChIKey is OXPJFRMCQUPDKO-QNMIOERPSA-N. The full InChI is InChI=1S/C29H28N2O10/c1-36-22-8-15(9-23(37-2)27(22)38-3)24-17-10-20-21(41-13-40-20)11-18(17)26(19-12-39-29(33)25(19)24)30-28(32)14-4-6-16(7-5-14)31(34)35/h4-11,19,24-26,31,34H,12-13H2,1-3H3,(H,30,32)/t19-,24+,25-,26+/m0/s1.
What are the key properties of 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide?
4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide has a molecular weight of 564.55 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163155390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).