[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite

C64H70N8O15P2 — CID 167667094

About [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite

[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite (PubChem CID 167667094) has the molecular formula C64H70N8O15P2 and a molecular weight of 1253.25 g/mol. Its IUPAC name is [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite.

Molecular Properties

• Compound Name: [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite
• PubChem CID: 167667094
• Molecular Formula: C64H70N8O15P2
• Molecular Weight: 1253.25 g/mol
• Exact Mass: 1252.44
• IUPAC Name: [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite
• SMILES: [C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(=O)(O)O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(O)O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)C(C)(C)O2
• InChI: InChI=1S/C32H35N4O8P.C32H35N4O7P/c1-31(2)29(27(35-14-6-8-25(35)37)21-16-19(18-33)10-12-23(21)41-31)43-45(39,40)44-30-28(36-15-7-9-26(36)38)22-17-20(34-5)11-13-24(22)42-32(30,3)4;1-31(2)29(27(35-14-6-8-25(35)37)21-16-19(18-33)10-12-23(21)40-31)42-44(39)43-30-28(36-15-7-9-26(36)38)22-17-20(34-5)11-13-24(22)41-32(30,3)4/h10-13,16-17,27-30H,6-9,14-15H2,1-4H3,(H,39,40);10-13,16-17,27-30,39H,6-9,14-15H2,1-4H3/t27-,28-,29+,30+;27-,28-,29+,30+,44?/m11/s1
• InChIKey: SUIYGPJYXVSVGY-KCHMHAROSA-N
• XLogP: 10.82
• TPSA: 268.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.25
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite (CID 167667094) is [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite.

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

The canonical SMILES for [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite is [C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(=O)(O)O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)[C@@H](N1CCCC1=O)[C@H](OP(O)O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)C(C)(C)O2.

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

The InChIKey is SUIYGPJYXVSVGY-KCHMHAROSA-N. The full InChI is InChI=1S/C32H35N4O8P.C32H35N4O7P/c1-31(2)29(27(35-14-6-8-25(35)37)21-16-19(18-33)10-12-23(21)41-31)43-45(39,40)44-30-28(36-15-7-9-26(36)38)22-17-20(34-5)11-13-24(22)42-32(30,3)4;1-31(2)29(27(35-14-6-8-25(35)37)21-16-19(18-33)10-12-23(21)40-31)42-44(39)43-30-28(36-15-7-9-26(36)38)22-17-20(34-5)11-13-24(22)41-32(30,3)4/h10-13,16-17,27-30H,6-9,14-15H2,1-4H3,(H,39,40);10-13,16-17,27-30,39H,6-9,14-15H2,1-4H3/t27-,28-,29+,30+;27-,28-,29+,30+,44?/m11/s1.

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

[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite has a molecular weight of 1253.25 g/mol, XLogP of 10.82, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite is sourced from PubChem (CID 167667094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).