[(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one

C35H51N4O12P2+ — CID 156753965

About [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one

[(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one (PubChem CID 156753965) has the molecular formula C35H51N4O12P2+ and a molecular weight of 781.76 g/mol. Its IUPAC name is [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one.

Molecular Properties

• Compound Name: [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one
• PubChem CID: 156753965
• Molecular Formula: C35H51N4O12P2+
• Molecular Weight: 781.76 g/mol
• Exact Mass: 781.30
• IUPAC Name: [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one
• SMILES: CC1(C)C[C@H](N2CCCC2=O)c2cc(C#N)ccc2O1.CC1(C)Oc2ccc(C#N)cc2C[C@@H]1OP(=O)(O)O.CO.CO.C[P+](=O)O.O=C1CCCN1
• InChI: InChI=1S/C16H18N2O2.C12H14NO5P.C4H7NO.CH3O2P.2CH4O/c1-16(2)9-13(18-7-3-4-15(18)19)12-8-11(10-17)5-6-14(12)20-16;1-12(2)11(18-19(14,15)16)6-9-5-8(7-13)3-4-10(9)17-12;6-4-2-1-3-5-4;1-4(2)3;2*1-2/h5-6,8,13H,3-4,7,9H2,1-2H3;3-5,11H,6H2,1-2H3,(H2,14,15,16);1-3H2,(H,5,6);1H3;2*2H,1H3/p+1/t13-;11-;;;;/m00..../s1
• InChIKey: NDBDUCYNQRVNOP-AHHQVBFASA-O
• XLogP: 4.00
• TPSA: 259.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.76
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one?

The IUPAC name of [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one (CID 156753965) is [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one.

What is the SMILES notation for [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one?

The canonical SMILES for [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one is CC1(C)C[C@H](N2CCCC2=O)c2cc(C#N)ccc2O1.CC1(C)Oc2ccc(C#N)cc2C[C@@H]1OP(=O)(O)O.CO.CO.C[P+](=O)O.O=C1CCCN1.

What is the InChIKey of [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one?

The InChIKey is NDBDUCYNQRVNOP-AHHQVBFASA-O. The full InChI is InChI=1S/C16H18N2O2.C12H14NO5P.C4H7NO.CH3O2P.2CH4O/c1-16(2)9-13(18-7-3-4-15(18)19)12-8-11(10-17)5-6-14(12)20-16;1-12(2)11(18-19(14,15)16)6-9-5-8(7-13)3-4-10(9)17-12;6-4-2-1-3-5-4;1-4(2)3;2*1-2/h5-6,8,13H,3-4,7,9H2,1-2H3;3-5,11H,6H2,1-2H3,(H2,14,15,16);1-3H2,(H,5,6);1H3;2*2H,1H3/p+1/t13-;11-;;;;/m00..../s1.

What are the key properties of [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one?

[(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one has a molecular weight of 781.76 g/mol, XLogP of 4.00, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate;(4S)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydroxy-methyl-oxophosphanium;methanol;pyrrolidin-2-one is sourced from PubChem (CID 156753965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).