2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde

C15H21NO5 — CID 72724806

IUPAC2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CC=O
InChIInChI=1S/C15H21NO5/c1-14-10(7-8-17)12(19)16-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h8-11,18H,2-7H2,1H3,(H,16,19)/t10-,11-,14-,15-/m0/s1
InChIKeyZKNUZDCMDFZBBY-GVARAGBVSA-N
MW295.34 g/mol
LogP0.32
Rot. Bonds4

About 2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde

2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde (PubChem CID 72724806) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde
PubChem CID72724806
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CC=O
InChIInChI=1S/C15H21NO5/c1-14-10(7-8-17)12(19)16-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h8-11,18H,2-7H2,1H3,(H,16,19)/t10-,11-,14-,15-/m0/s1
InChIKeyZKNUZDCMDFZBBY-GVARAGBVSA-N
XLogP0.32
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde?
The IUPAC name of 2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde (CID 72724806) is 2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde is C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CC=O.
What is the InChIKey of 2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde?
The InChIKey is ZKNUZDCMDFZBBY-GVARAGBVSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14-10(7-8-17)12(19)16-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h8-11,18H,2-7H2,1H3,(H,16,19)/t10-,11-,14-,15-/m0/s1.
What are the key properties of 2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde?
2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde has a molecular weight of 295.34 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde is sourced from PubChem (CID 72724806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).