2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial

C15H21NO6 — CID 89300791

IUPAC2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial
SMILESCC[C@H]1C(=O)N[C@@]2([C@@H](O)C(C=O)CCCC=O)C(=O)O[C@@]12C
InChIInChI=1S/C15H21NO6/c1-3-10-12(20)16-15(13(21)22-14(10,15)2)11(19)9(8-18)6-4-5-7-17/h7-11,19H,3-6H2,1-2H3,(H,16,20)/t9?,10-,11-,14-,15-/m0/s1
InChIKeyFYWRMIMICSRASQ-BEDUXNHFSA-N
MW311.33 g/mol
LogP-0.26
Rot. Bonds8

About 2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial

2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial (PubChem CID 89300791) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial.

Molecular Properties

Compound Name2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial
PubChem CID89300791
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial
SMILESCC[C@H]1C(=O)N[C@@]2([C@@H](O)C(C=O)CCCC=O)C(=O)O[C@@]12C
InChIInChI=1S/C15H21NO6/c1-3-10-12(20)16-15(13(21)22-14(10,15)2)11(19)9(8-18)6-4-5-7-17/h7-11,19H,3-6H2,1-2H3,(H,16,20)/t9?,10-,11-,14-,15-/m0/s1
InChIKeyFYWRMIMICSRASQ-BEDUXNHFSA-N
XLogP-0.26
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
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': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial?
The IUPAC name of 2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial (CID 89300791) is 2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial.
What is the SMILES notation for 2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial?
The canonical SMILES for 2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial is CC[C@H]1C(=O)N[C@@]2([C@@H](O)C(C=O)CCCC=O)C(=O)O[C@@]12C.
What is the InChIKey of 2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial?
The InChIKey is FYWRMIMICSRASQ-BEDUXNHFSA-N. The full InChI is InChI=1S/C15H21NO6/c1-3-10-12(20)16-15(13(21)22-14(10,15)2)11(19)9(8-18)6-4-5-7-17/h7-11,19H,3-6H2,1-2H3,(H,16,20)/t9?,10-,11-,14-,15-/m0/s1.
What are the key properties of 2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial?
2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial has a molecular weight of 311.33 g/mol, XLogP of -0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(1R,4R,5S)-4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial is sourced from PubChem (CID 89300791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).