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

C27H33NO7 — CID 101419366

IUPAC(3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
SMILESCOc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)CC[C@@H](O)C(C)(C)O4)c3O)NC(=O)[C@@H]2OC)cc1
InChIInChI=1S/C27H33NO7/c1-25(2)20(29)13-15-26(3,35-25)14-12-16-6-11-19-21(22(16)30)27(32,23(34-5)24(31)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29-30,32H,13,15H2,1-5H3,(H,28,31)/b14-12+/t20-,23+,26+,27-/m1/s1
InChIKeyUTNVYRJWGOKFBF-MXZNYFIPSA-N
MW483.56 g/mol
LogP3.33
Rot. Bonds5

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

(3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one (PubChem CID 101419366) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is (3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
PubChem CID101419366
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name(3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
SMILESCOc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)CC[C@@H](O)C(C)(C)O4)c3O)NC(=O)[C@@H]2OC)cc1
InChIInChI=1S/C27H33NO7/c1-25(2)20(29)13-15-26(3,35-25)14-12-16-6-11-19-21(22(16)30)27(32,23(34-5)24(31)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29-30,32H,13,15H2,1-5H3,(H,28,31)/b14-12+/t20-,23+,26+,27-/m1/s1
InChIKeyUTNVYRJWGOKFBF-MXZNYFIPSA-N
XLogP3.33
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-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-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
The IUPAC name of (3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one (CID 101419366) is (3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one.
What is the SMILES notation for (3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
The canonical SMILES for (3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one is COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)CC[C@@H](O)C(C)(C)O4)c3O)NC(=O)[C@@H]2OC)cc1.
What is the InChIKey of (3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
The InChIKey is UTNVYRJWGOKFBF-MXZNYFIPSA-N. The full InChI is InChI=1S/C27H33NO7/c1-25(2)20(29)13-15-26(3,35-25)14-12-16-6-11-19-21(22(16)30)27(32,23(34-5)24(31)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29-30,32H,13,15H2,1-5H3,(H,28,31)/b14-12+/t20-,23+,26+,27-/m1/s1.
What are the key properties of (3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
(3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one has a molecular weight of 483.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 101419366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).