(4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride

C48H68ClN4O12+ — CID 159077414

About (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride

(4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride (PubChem CID 159077414) has the molecular formula C48H68ClN4O12+ and a molecular weight of 928.54 g/mol. Its IUPAC name is (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride
• PubChem CID: 159077414
• Molecular Formula: C48H68ClN4O12+
• Molecular Weight: 928.54 g/mol
• Exact Mass: 927.45
• IUPAC Name: (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride
• SMILES: CO[C@@H](C(=O)NC1Cc2ccccc2NC1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@@H]1O.Cl.NC1Cc2ccccc2NC1=O.[CH2+]O[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2/C=C/C(C)(C)C
• InChI: InChI=1S/C24H34N2O6.C15H23O5.C9H10N2O.ClH/c1-23(2,3)12-11-17-18(27)19(32-24(4,5)31-17)20(30-6)22(29)26-16-13-14-9-7-8-10-15(14)25-21(16)28;1-14(2,3)8-7-9-10-11(20-15(4,5)19-9)12(17-6)13(16)18-10;10-7-5-6-3-1-2-4-8(6)11-9(7)12;/h7-12,16-20,27H,13H2,1-6H3,(H,25,28)(H,26,29);7-12H,6H2,1-5H3;1-4,7H,5,10H2,(H,11,12);1H/q;+1;;/b12-11+;8-7+;;/t16?,17-,18+,19-,20-;9-,10+,11-,12-;;/m11../s1
• InChIKey: DEHFVBJIIAUGLP-CLCDNDQQSA-N
• XLogP: 5.31
• TPSA: 215.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride?

The IUPAC name of (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride (CID 159077414) is (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride.

What is the SMILES notation for (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride?

The canonical SMILES for (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride is CO[C@@H](C(=O)NC1Cc2ccccc2NC1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@@H]1O.Cl.NC1Cc2ccccc2NC1=O.[CH2+]O[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2/C=C/C(C)(C)C.

What is the InChIKey of (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride?

The InChIKey is DEHFVBJIIAUGLP-CLCDNDQQSA-N. The full InChI is InChI=1S/C24H34N2O6.C15H23O5.C9H10N2O.ClH/c1-23(2,3)12-11-17-18(27)19(32-24(4,5)31-17)20(30-6)22(29)26-16-13-14-9-7-8-10-15(14)25-21(16)28;1-14(2,3)8-7-9-10-11(20-15(4,5)19-9)12(17-6)13(16)18-10;10-7-5-6-3-1-2-4-8(6)11-9(7)12;/h7-12,16-20,27H,13H2,1-6H3,(H,25,28)(H,26,29);7-12H,6H2,1-5H3;1-4,7H,5,10H2,(H,11,12);1H/q;+1;;/b12-11+;8-7+;;/t16?,17-,18+,19-,20-;9-,10+,11-,12-;;/m11../s1.

What are the key properties of (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride?

(4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride has a molecular weight of 928.54 g/mol, XLogP of 5.31, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7R,7aR)-4-[(E)-3,3-dimethylbut-1-enyl]-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;3-amino-3,4-dihydro-1H-quinolin-2-one;(2R)-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;hydrochloride is sourced from PubChem (CID 159077414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).