(3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one

C27H31NO6 — CID 123131767

IUPAC(3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
SMILESCOc1ccc([C@@]2(O)c3c(ccc(/C=C/C(C)=C/CC(=O)C(C)C)c3O)NC(=O)[C@@H]2OC)cc1
InChIInChI=1S/C27H31NO6/c1-16(2)22(29)15-7-17(3)6-8-18-9-14-21-23(24(18)30)27(32,25(34-5)26(31)28-21)19-10-12-20(33-4)13-11-19/h6-14,16,25,30,32H,15H2,1-5H3,(H,28,31)/b8-6+,17-7+/t25-,27+/m0/s1
InChIKeyHYNOJYOORWTNHW-LNVCDVGFSA-N
MW465.55 g/mol
LogP4.18
Rot. Bonds8

About (3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one

(3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one (PubChem CID 123131767) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is (3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
PubChem CID123131767
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name(3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
SMILESCOc1ccc([C@@]2(O)c3c(ccc(/C=C/C(C)=C/CC(=O)C(C)C)c3O)NC(=O)[C@@H]2OC)cc1
InChIInChI=1S/C27H31NO6/c1-16(2)22(29)15-7-17(3)6-8-18-9-14-21-23(24(18)30)27(32,25(34-5)26(31)28-21)19-10-12-20(33-4)13-11-19/h6-14,16,25,30,32H,15H2,1-5H3,(H,28,31)/b8-6+,17-7+/t25-,27+/m0/s1
InChIKeyHYNOJYOORWTNHW-LNVCDVGFSA-N
XLogP4.18
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-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)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
The IUPAC name of (3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one (CID 123131767) is (3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one.
What is the SMILES notation for (3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
The canonical SMILES for (3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one is COc1ccc([C@@]2(O)c3c(ccc(/C=C/C(C)=C/CC(=O)C(C)C)c3O)NC(=O)[C@@H]2OC)cc1.
What is the InChIKey of (3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
The InChIKey is HYNOJYOORWTNHW-LNVCDVGFSA-N. The full InChI is InChI=1S/C27H31NO6/c1-16(2)22(29)15-7-17(3)6-8-18-9-14-21-23(24(18)30)27(32,25(34-5)26(31)28-21)19-10-12-20(33-4)13-11-19/h6-14,16,25,30,32H,15H2,1-5H3,(H,28,31)/b8-6+,17-7+/t25-,27+/m0/s1.
What are the key properties of (3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one?
(3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one has a molecular weight of 465.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6-[(1E,3E)-3,7-dimethyl-6-oxoocta-1,3-dienyl]-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 123131767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).