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

C15H21NO6 — CID 89320486

IUPAC2-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial
SMILESCCC1C(=O)NC2(C(O)C(C=O)CCCC=O)C(=O)OC12C
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)
InChIKeyFYWRMIMICSRASQ-UHFFFAOYSA-N
MW311.33 g/mol
LogP-0.26
Rot. Bonds8

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

2-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial (PubChem CID 89320486) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial.

Molecular Properties

Compound Name2-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial
PubChem CID89320486
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial
SMILESCCC1C(=O)NC2(C(O)C(C=O)CCCC=O)C(=O)OC12C
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)
InChIKeyFYWRMIMICSRASQ-UHFFFAOYSA-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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Related Compounds

2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial
CID 143323756
4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 72771140
(1S,4S,5R)-1-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58112203
(1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 145491187
4-ethyl-5-methyl-1-[(E)-prop-1-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 143575952
(1R,4R,5S)-1-[(1S)-1-hydroxyhept-6-enyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59991433
2-(1-hydroxyethyl)hexanedial
CID 174774075
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
[(S)-cyclohexyl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
CID 142930940
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1R,2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 159225247
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1R,2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11174886
(1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062838

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial?
The IUPAC name of 2-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial (CID 89320486) is 2-[(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-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial?
The canonical SMILES for 2-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial is CCC1C(=O)NC2(C(O)C(C=O)CCCC=O)C(=O)OC12C.
What is the InChIKey of 2-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial?
The InChIKey is FYWRMIMICSRASQ-UHFFFAOYSA-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).
What are the key properties of 2-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial?
2-[(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-[(4-ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial is sourced from PubChem (CID 89320486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).