2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide

C42H47NO8 — CID 149472562

IUPAC2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide
SMILESCOc1ccc(C2OCC(C)(C)[C@H](C(=O)CCCC(O)C(=O)NCc3ccc(C(=O)CCCc4ccc(Oc5ccccc5)cc4)cc3)O2)cc1
InChIInChI=1S/C42H47NO8/c1-42(2)28-49-41(32-21-25-33(48-3)26-22-32)51-39(42)37(45)13-8-14-38(46)40(47)43-27-30-15-19-31(20-16-30)36(44)12-7-9-29-17-23-35(24-18-29)50-34-10-5-4-6-11-34/h4-6,10-11,15-26,38-39,41,46H,7-9,12-14,27-28H2,1-3H3,(H,43,47)/t38?,39-,41?/m0/s1
InChIKeyZBQKAKSPICUPLU-OLQGPOCUSA-N
MW693.84 g/mol
LogP7.55
Rot. Bonds17

About 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide

2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide (PubChem CID 149472562) has the molecular formula C42H47NO8 and a molecular weight of 693.84 g/mol. Its IUPAC name is 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide.

Molecular Properties

Compound Name2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide
PubChem CID149472562
Molecular FormulaC42H47NO8
Molecular Weight693.84 g/mol
Exact Mass693.33
IUPAC Name2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide
SMILESCOc1ccc(C2OCC(C)(C)[C@H](C(=O)CCCC(O)C(=O)NCc3ccc(C(=O)CCCc4ccc(Oc5ccccc5)cc4)cc3)O2)cc1
InChIInChI=1S/C42H47NO8/c1-42(2)28-49-41(32-21-25-33(48-3)26-22-32)51-39(42)37(45)13-8-14-38(46)40(47)43-27-30-15-19-31(20-16-30)36(44)12-7-9-29-17-23-35(24-18-29)50-34-10-5-4-6-11-34/h4-6,10-11,15-26,38-39,41,46H,7-9,12-14,27-28H2,1-3H3,(H,43,47)/t38?,39-,41?/m0/s1
InChIKeyZBQKAKSPICUPLU-OLQGPOCUSA-N
XLogP7.55
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide with MolForge

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Related Compounds

(4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 118361991
2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-(oxolan-2-ylmethyl)hexanamide
CID 159332434
2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid
CID 118271350
(2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 118353408
ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate
CID 118353415
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108
(4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 59602796
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320
3-(1-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 75477203
2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 23157957
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenoxypropanamide
CID 831480
5-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopentanamide
CID 110298184

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide?
The IUPAC name of 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide (CID 149472562) is 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide.
What is the SMILES notation for 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide?
The canonical SMILES for 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide is COc1ccc(C2OCC(C)(C)[C@H](C(=O)CCCC(O)C(=O)NCc3ccc(C(=O)CCCc4ccc(Oc5ccccc5)cc4)cc3)O2)cc1.
What is the InChIKey of 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide?
The InChIKey is ZBQKAKSPICUPLU-OLQGPOCUSA-N. The full InChI is InChI=1S/C42H47NO8/c1-42(2)28-49-41(32-21-25-33(48-3)26-22-32)51-39(42)37(45)13-8-14-38(46)40(47)43-27-30-15-19-31(20-16-30)36(44)12-7-9-29-17-23-35(24-18-29)50-34-10-5-4-6-11-34/h4-6,10-11,15-26,38-39,41,46H,7-9,12-14,27-28H2,1-3H3,(H,43,47)/t38?,39-,41?/m0/s1.
What are the key properties of 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide?
2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide has a molecular weight of 693.84 g/mol, XLogP of 7.55, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 149472562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).