(3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one

C114H131N5O27 — CID 157440504

IUPAC(3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
SMILESCOc1ccc([C@@]2(O)c3c(ccc(/C=C/C4(C)CCC(C)(C)C(O)O4)c3O)NC(=O)[C@@H]2OC)cc1.COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@@H]2OC)cc1.COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@@H]2OC)cc1.COc1ccc([C@@]2(O)c3ccccc3NC(=O)[C@@H]2O)cc1.COc1ccc([C@@]2(O)c3ccccc3NC(=O)[C@@H]2OC)cc1
InChIInChI=1S/C27H33NO7.2C27H33NO6.C17H17NO4.C16H15NO4/c1-25(2)14-15-26(3,35-24(25)31)13-12-16-6-11-19-20(21(16)29)27(32,22(34-5)23(30)28-19)17-7-9-18(33-4)10-8-17;2*1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18;1-21-12-9-7-11(8-10-12)17(20)13-5-3-4-6-14(13)18-16(19)15(17)22-2;1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h6-13,22,24,29,31-32H,14-15H2,1-5H3,(H,28,30);2*6-13,23,29,31H,14-16H2,1-5H3,(H,28,30);3-10,15,20H,1-2H3,(H,18,19);2-9,14,18,20H,1H3,(H,17,19)/b3*13-12+;;/t22-,24?,26?,27+;23-,26+,27+;23-,26-,27+;15-,17+;14-,16+/m00000/s1
InChIKeyBRPTUWNKHRQHNR-MJNDCPNBSA-N
MW2003.31 g/mol
LogP15.10
Rot. Bonds20

About (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one

(3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one (PubChem CID 157440504) has the molecular formula C114H131N5O27 and a molecular weight of 2003.31 g/mol. Its IUPAC name is (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
PubChem CID157440504
Molecular FormulaC114H131N5O27
Molecular Weight2003.31 g/mol
Exact Mass2001.90
IUPAC Name(3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
SMILESCOc1ccc([C@@]2(O)c3c(ccc(/C=C/C4(C)CCC(C)(C)C(O)O4)c3O)NC(=O)[C@@H]2OC)cc1.COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@@H]2OC)cc1.COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@@H]2OC)cc1.COc1ccc([C@@]2(O)c3ccccc3NC(=O)[C@@H]2O)cc1.COc1ccc([C@@]2(O)c3ccccc3NC(=O)[C@@H]2OC)cc1
InChIInChI=1S/C27H33NO7.2C27H33NO6.C17H17NO4.C16H15NO4/c1-25(2)14-15-26(3,35-24(25)31)13-12-16-6-11-19-20(21(16)29)27(32,22(34-5)23(30)28-19)17-7-9-18(33-4)10-8-17;2*1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18;1-21-12-9-7-11(8-10-12)17(20)13-5-3-4-6-14(13)18-16(19)15(17)22-2;1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h6-13,22,24,29,31-32H,14-15H2,1-5H3,(H,28,30);2*6-13,23,29,31H,14-16H2,1-5H3,(H,28,30);3-10,15,20H,1-2H3,(H,18,19);2-9,14,18,20H,1H3,(H,17,19)/b3*13-12+;;/t22-,24?,26?,27+;23-,26+,27+;23-,26-,27+;15-,17+;14-,16+/m00000/s1
InChIKeyBRPTUWNKHRQHNR-MJNDCPNBSA-N
XLogP15.10
TPSA458.56 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002003.31
LogP ≤ 515.10
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

Analyze (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
The IUPAC name of (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one (CID 157440504) is (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one.
What is the SMILES notation for (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
The canonical SMILES for (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one is COc1ccc([C@@]2(O)c3c(ccc(/C=C/C4(C)CCC(C)(C)C(O)O4)c3O)NC(=O)[C@@H]2OC)cc1.COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@@H]2OC)cc1.COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@@H]2OC)cc1.COc1ccc([C@@]2(O)c3ccccc3NC(=O)[C@@H]2O)cc1.COc1ccc([C@@]2(O)c3ccccc3NC(=O)[C@@H]2OC)cc1.
What is the InChIKey of (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
The InChIKey is BRPTUWNKHRQHNR-MJNDCPNBSA-N. The full InChI is InChI=1S/C27H33NO7.2C27H33NO6.C17H17NO4.C16H15NO4/c1-25(2)14-15-26(3,35-24(25)31)13-12-16-6-11-19-20(21(16)29)27(32,22(34-5)23(30)28-19)17-7-9-18(33-4)10-8-17;2*1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18;1-21-12-9-7-11(8-10-12)17(20)13-5-3-4-6-14(13)18-16(19)15(17)22-2;1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h6-13,22,24,29,31-32H,14-15H2,1-5H3,(H,28,30);2*6-13,23,29,31H,14-16H2,1-5H3,(H,28,30);3-10,15,20H,1-2H3,(H,18,19);2-9,14,18,20H,1H3,(H,17,19)/b3*13-12+;;/t22-,24?,26?,27+;23-,26+,27+;23-,26-,27+;15-,17+;14-,16+/m00000/s1.
What are the key properties of (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
(3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one has a molecular weight of 2003.31 g/mol, XLogP of 15.10, 20 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2R)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one;(3R,4R)-3,4-dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one;(3R,4R)-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 157440504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).