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

C16H25NO6 — CID 143323756

IUPAC2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial
SMILESCC[C@H]1C(=O)N[C@@]2(C(O)C(C=O)CCCC=O)C(OC)O[C@@]12C
InChIInChI=1S/C16H25NO6/c1-4-11-13(21)17-16(14(22-3)23-15(11,16)2)12(20)10(9-19)7-5-6-8-18/h8-12,14,20H,4-7H2,1-3H3,(H,17,21)/t10?,11-,12?,14?,15-,16-/m0/s1
InChIKeyJQDLCWVRQIQOGO-KMWOMVGOSA-N
MW327.38 g/mol
LogP0.19
Rot. Bonds9

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

2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial (PubChem CID 143323756) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial.

Molecular Properties

Compound Name2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial
PubChem CID143323756
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial
SMILESCC[C@H]1C(=O)N[C@@]2(C(O)C(C=O)CCCC=O)C(OC)O[C@@]12C
InChIInChI=1S/C16H25NO6/c1-4-11-13(21)17-16(14(22-3)23-15(11,16)2)12(20)10(9-19)7-5-6-8-18/h8-12,14,20H,4-7H2,1-3H3,(H,17,21)/t10?,11-,12?,14?,15-,16-/m0/s1
InChIKeyJQDLCWVRQIQOGO-KMWOMVGOSA-N
XLogP0.19
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.19
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'}

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

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Related Compounds

(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58112199
(1R,4R,5S)-4-butyl-1-[(R)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58249776
4-Butyl-1-[cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58249782
(1R,4R,5S)-4-butyl-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58249785
(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 59712971
1-(Cyclohexyl-hydroxy-methyl)-4-hexyl-5-methyl-6-oxa-2-aza-bicyclo[3.2.0]heptane-3,7-dione
CID 86608450
(1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87710070
(1R,4S,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87710381
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
2-[(4-Ethyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial
CID 89320486
2-[(4-Ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial
CID 143238638
2-[(4-Ethyl-5,7-dimethyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl)-hydroxymethyl]hexanedial;methanol
CID 143323773

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial?
The IUPAC name of 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) is 2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial.
What is the SMILES notation for 2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial?
The canonical SMILES for 2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial is CC[C@H]1C(=O)N[C@@]2(C(O)C(C=O)CCCC=O)C(OC)O[C@@]12C.
What is the InChIKey of 2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial?
The InChIKey is JQDLCWVRQIQOGO-KMWOMVGOSA-N. The full InChI is InChI=1S/C16H25NO6/c1-4-11-13(21)17-16(14(22-3)23-15(11,16)2)12(20)10(9-19)7-5-6-8-18/h8-12,14,20H,4-7H2,1-3H3,(H,17,21)/t10?,11-,12?,14?,15-,16-/m0/s1.
What are the key properties of 2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial?
2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial has a molecular weight of 327.38 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4R,5S)-4-ethyl-7-methoxy-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]-hydroxymethyl]hexanedial is sourced from PubChem (CID 143323756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).