(4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide

C21H33NO5 — CID 51041885

IUPAC(4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide
SMILESCN(C)C(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)CCCCCOCc1ccccc1
InChIInChI=1S/C21H33NO5/c1-21(2)26-18(19(27-21)20(24)22(3)4)17(23)13-9-6-10-14-25-15-16-11-7-5-8-12-16/h5,7-8,11-12,17-19,23H,6,9-10,13-15H2,1-4H3/t17-,18+,19-/m1/s1
InChIKeyGLMBHPADUWXWMV-CEXWTWQISA-N
MW379.50 g/mol
LogP2.73
Rot. Bonds10

About (4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide

(4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide (PubChem CID 51041885) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is (4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide.

Molecular Properties

Compound Name(4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide
PubChem CID51041885
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name(4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide
SMILESCN(C)C(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)CCCCCOCc1ccccc1
InChIInChI=1S/C21H33NO5/c1-21(2)26-18(19(27-21)20(24)22(3)4)17(23)13-9-6-10-14-25-15-16-11-7-5-8-12-16/h5,7-8,11-12,17-19,23H,6,9-10,13-15H2,1-4H3/t17-,18+,19-/m1/s1
InChIKeyGLMBHPADUWXWMV-CEXWTWQISA-N
XLogP2.73
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
2-dimethoxyphosphoryl-1-[(4R)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 123135743
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(R)-[(4R,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]-phenylmethanol
CID 24854395
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
CID 46918773
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide?
The IUPAC name of (4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide (CID 51041885) is (4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide.
What is the SMILES notation for (4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide?
The canonical SMILES for (4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide is CN(C)C(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)CCCCCOCc1ccccc1.
What is the InChIKey of (4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide?
The InChIKey is GLMBHPADUWXWMV-CEXWTWQISA-N. The full InChI is InChI=1S/C21H33NO5/c1-21(2)26-18(19(27-21)20(24)22(3)4)17(23)13-9-6-10-14-25-15-16-11-7-5-8-12-16/h5,7-8,11-12,17-19,23H,6,9-10,13-15H2,1-4H3/t17-,18+,19-/m1/s1.
What are the key properties of (4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide?
(4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(1R)-1-hydroxy-6-phenylmethoxyhexyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 51041885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).