(Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

C27H29NO5 — CID 59549323

IUPAC(Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCc1ccc2nc(C)c([C@H]3OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c4ccccc4O)O3)cc2c1
InChIInChI=1S/C27H29NO5/c1-17-12-13-23-20(14-17)15-22(18(2)28-23)27-32-16-19(8-4-3-5-11-25(30)31)26(33-27)21-9-6-7-10-24(21)29/h3-4,6-7,9-10,12-15,19,26-27,29H,5,8,11,16H2,1-2H3,(H,30,31)/b4-3-/t19-,26+,27+/m1/s1
InChIKeyIWILQWNLIKYGJK-UOVUSXGASA-N
MW447.53 g/mol
LogP5.77
Rot. Bonds7

About (Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 59549323) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID59549323
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCc1ccc2nc(C)c([C@H]3OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c4ccccc4O)O3)cc2c1
InChIInChI=1S/C27H29NO5/c1-17-12-13-23-20(14-17)15-22(18(2)28-23)27-32-16-19(8-4-3-5-11-25(30)31)26(33-27)21-9-6-7-10-24(21)29/h3-4,6-7,9-10,12-15,19,26-27,29H,5,8,11,16H2,1-2H3,(H,30,31)/b4-3-/t19-,26+,27+/m1/s1
InChIKeyIWILQWNLIKYGJK-UOVUSXGASA-N
XLogP5.77
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 59549323) is (Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is Cc1ccc2nc(C)c([C@H]3OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c4ccccc4O)O3)cc2c1.
What is the InChIKey of (Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is IWILQWNLIKYGJK-UOVUSXGASA-N. The full InChI is InChI=1S/C27H29NO5/c1-17-12-13-23-20(14-17)15-22(18(2)28-23)27-32-16-19(8-4-3-5-11-25(30)31)26(33-27)21-9-6-7-10-24(21)29/h3-4,6-7,9-10,12-15,19,26-27,29H,5,8,11,16H2,1-2H3,(H,30,31)/b4-3-/t19-,26+,27+/m1/s1.
What are the key properties of (Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 447.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4S,5R)-2-(2,6-dimethylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 59549323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).