benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C26H35NO5 — CID 123797647

IUPACbenzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCCC=CCC(CCCC=O)=C1OC2CC(O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C26H35NO5/c1-2-3-4-5-6-10-15-21(16-11-12-17-28)25-24(27-22(29)18-23(27)32-25)26(30)31-19-20-13-8-7-9-14-20/h6-10,13-14,17,22-24,29H,2-5,11-12,15-16,18-19H2,1H3
InChIKeyFRUYAGGRTYCPQQ-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.63
Rot. Bonds13

About benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 123797647) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID123797647
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Namebenzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCCC=CCC(CCCC=O)=C1OC2CC(O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C26H35NO5/c1-2-3-4-5-6-10-15-21(16-11-12-17-28)25-24(27-22(29)18-23(27)32-25)26(30)31-19-20-13-8-7-9-14-20/h6-10,13-14,17,22-24,29H,2-5,11-12,15-16,18-19H2,1H3
InChIKeyFRUYAGGRTYCPQQ-UHFFFAOYSA-N
XLogP4.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
benzyl (3Z,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 118987482
benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
CID 58069647
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
benzyl 2-formyl-13-oxo-2-undecyltridecanoate
CID 174337403
bis((3aS,6aS)-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-9-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole);benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3,4-dihydroxypyrrolidine-1-carboxylate;(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-one
CID 158074316
benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
benzyl [(Z)-non-4-enyl] carbonate
CID 135274084
benzyl N-[(3aS,7aS)-6-[methyl(phenylmethoxycarbonyl)amino]-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-cyclohexane]-5-yl]-N-methylcarbamate
CID 130459319
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538

Frequently Asked Questions

What is the IUPAC name of benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 123797647) is benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCCC=CCC(CCCC=O)=C1OC2CC(O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FRUYAGGRTYCPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-2-3-4-5-6-10-15-21(16-11-12-17-28)25-24(27-22(29)18-23(27)32-25)26(30)31-19-20-13-8-7-9-14-20/h6-10,13-14,17,22-24,29H,2-5,11-12,15-16,18-19H2,1H3.
What are the key properties of benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.63, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-hydroxy-3-(1-oxotridec-7-en-5-ylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 123797647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).