methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate

C18H23NO5 — CID 25214673

IUPACmethyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate
SMILESCOC(=O)[C@H](C)C[C@H](C)C(=O)N1OC[C@@H]2COc3ccccc3[C@@H]21
InChIInChI=1S/C18H23NO5/c1-11(8-12(2)18(21)22-3)17(20)19-16-13(10-24-19)9-23-15-7-5-4-6-14(15)16/h4-7,11-13,16H,8-10H2,1-3H3/t11-,12+,13-,16+/m0/s1
InChIKeyOAWXFEKLJCLDIL-RSUWNVLCSA-N
MW333.38 g/mol
LogP2.35
Rot. Bonds4

About methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate

methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate (PubChem CID 25214673) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate
PubChem CID25214673
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namemethyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate
SMILESCOC(=O)[C@H](C)C[C@H](C)C(=O)N1OC[C@@H]2COc3ccccc3[C@@H]21
InChIInChI=1S/C18H23NO5/c1-11(8-12(2)18(21)22-3)17(20)19-16-13(10-24-19)9-23-15-7-5-4-6-14(15)16/h4-7,11-13,16H,8-10H2,1-3H3/t11-,12+,13-,16+/m0/s1
InChIKeyOAWXFEKLJCLDIL-RSUWNVLCSA-N
XLogP2.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate?
The IUPAC name of methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate (CID 25214673) is methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate is COC(=O)[C@H](C)C[C@H](C)C(=O)N1OC[C@@H]2COc3ccccc3[C@@H]21.
What is the InChIKey of methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate?
The InChIKey is OAWXFEKLJCLDIL-RSUWNVLCSA-N. The full InChI is InChI=1S/C18H23NO5/c1-11(8-12(2)18(21)22-3)17(20)19-16-13(10-24-19)9-23-15-7-5-4-6-14(15)16/h4-7,11-13,16H,8-10H2,1-3H3/t11-,12+,13-,16+/m0/s1.
What are the key properties of methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate?
methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate has a molecular weight of 333.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate is sourced from PubChem (CID 25214673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).