2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate

C18H23N2O7P — CID 166057795

About 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate

2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate (PubChem CID 166057795) has the molecular formula C18H23N2O7P and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate
• PubChem CID: 166057795
• Molecular Formula: C18H23N2O7P
• Molecular Weight: 410.36 g/mol
• Exact Mass: 410.12
• IUPAC Name: 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate
• SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@H]1OCCOP(=O)(O)O
• InChI: InChI=1S/C18H23N2O7P/c1-18(2)17(25-8-9-26-28(22,23)24)16(20-7-3-4-15(20)21)13-10-12(11-19)5-6-14(13)27-18/h5-6,10,16-17H,3-4,7-9H2,1-2H3,(H2,22,23,24)/t16-,17-/m1/s1
• InChIKey: CDHIGEOPGAHQMC-IAGOWNOFSA-N
• XLogP: 1.89
• TPSA: 129.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.36
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate?

The IUPAC name of 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate (CID 166057795) is 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate is CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@H]1OCCOP(=O)(O)O.

What is the InChIKey of 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate?

The InChIKey is CDHIGEOPGAHQMC-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H23N2O7P/c1-18(2)17(25-8-9-26-28(22,23)24)16(20-7-3-4-15(20)21)13-10-12(11-19)5-6-14(13)27-18/h5-6,10,16-17H,3-4,7-9H2,1-2H3,(H2,22,23,24)/t16-,17-/m1/s1.

What are the key properties of 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate?

2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate has a molecular weight of 410.36 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 166057795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).