2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol

C17H29NO6 — CID 143323773

IUPAC2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol
SMILESCCC1C(=O)NC2(C(O)C(C=O)CCCC=O)C(C)OC12C.CO
InChIInChI=1S/C16H25NO5.CH4O/c1-4-12-14(21)17-16(10(2)22-15(12,16)3)13(20)11(9-19)7-5-6-8-18;1-2/h8-13,20H,4-7H2,1-3H3,(H,17,21);2H,1H3
InChIKeyDUIPDFUUMQOXAR-UHFFFAOYSA-N
MW343.42 g/mol
LogP0.21
Rot. Bonds8

About 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol

2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol (PubChem CID 143323773) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol.

Molecular Properties

Compound Name2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol
PubChem CID143323773
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol
SMILESCCC1C(=O)NC2(C(O)C(C=O)CCCC=O)C(C)OC12C.CO
InChIInChI=1S/C16H25NO5.CH4O/c1-4-12-14(21)17-16(10(2)22-15(12,16)3)13(20)11(9-19)7-5-6-8-18;1-2/h8-13,20H,4-7H2,1-3H3,(H,17,21);2H,1H3
InChIKeyDUIPDFUUMQOXAR-UHFFFAOYSA-N
XLogP0.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol?
The IUPAC name of 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol (CID 143323773) is 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol.
What is the SMILES notation for 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol?
The canonical SMILES for 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol is CCC1C(=O)NC2(C(O)C(C=O)CCCC=O)C(C)OC12C.CO.
What is the InChIKey of 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol?
The InChIKey is DUIPDFUUMQOXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5.CH4O/c1-4-12-14(21)17-16(10(2)22-15(12,16)3)13(20)11(9-19)7-5-6-8-18;1-2/h8-13,20H,4-7H2,1-3H3,(H,17,21);2H,1H3.
What are the key properties of 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol?
2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol has a molecular weight of 343.42 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol is sourced from PubChem (CID 143323773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).