[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate

C48H51N6O10P — CID 165387361

About [(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate

[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate (PubChem CID 165387361) has the molecular formula C48H51N6O10P and a molecular weight of 902.94 g/mol. Its IUPAC name is [(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate.

Molecular Properties

• Compound Name: [(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
• PubChem CID: 165387361
• Molecular Formula: C48H51N6O10P
• Molecular Weight: 902.94 g/mol
• Exact Mass: 902.34
• IUPAC Name: [(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
• SMILES: CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)C1OP(=O)(O[C@H]1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C)O[C@H]1[C@@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
• InChI: InChI=1S/C48H51N6O10P/c1-46(2)43(40(52-19-7-10-37(52)55)31-22-28(25-49)13-16-34(31)59-46)62-65(58,63-44-41(53-20-8-11-38(53)56)32-23-29(26-50)14-17-35(32)60-47(44,3)4)64-45-42(54-21-9-12-39(54)57)33-24-30(27-51)15-18-36(33)61-48(45,5)6/h13-18,22-24,40-45H,7-12,19-21H2,1-6H3/t40-,41-,42?,43-,44?,45-,65?/m0/s1
• InChIKey: UHPIQSPHPNKLFL-UDLHPZSJSA-N
• XLogP: 7.47
• TPSA: 204.75 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.94
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate (CID 165387361) is [(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate.

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

The canonical SMILES for [(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate is CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)C1OP(=O)(O[C@H]1C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C)O[C@H]1[C@@H](N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.

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

The InChIKey is UHPIQSPHPNKLFL-UDLHPZSJSA-N. The full InChI is InChI=1S/C48H51N6O10P/c1-46(2)43(40(52-19-7-10-37(52)55)31-22-28(25-49)13-16-34(31)59-46)62-65(58,63-44-41(53-20-8-11-38(53)56)32-23-29(26-50)14-17-35(32)60-47(44,3)4)64-45-42(54-21-9-12-39(54)57)33-24-30(27-51)15-18-36(33)61-48(45,5)6/h13-18,22-24,40-45H,7-12,19-21H2,1-6H3/t40-,41-,42?,43-,44?,45-,65?/m0/s1.

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

[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate has a molecular weight of 902.94 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate is sourced from PubChem (CID 165387361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).