methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate

C34H50FNO5Si — CID 91301700

IUPACmethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](C=Cc2c(C(C)C)nc(C(C)C)c(CO)c2-c2ccc(F)cc2)O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C34H50FNO5Si/c1-21(2)31-27(30(23-12-14-24(35)15-13-23)28(20-37)32(36-31)22(3)4)17-16-25-18-26(19-29(38)39-11)41-42(40-25,33(5,6)7)34(8,9)10/h12-17,21-22,25-26,37H,18-20H2,1-11H3/t25-,26-/m1/s1
InChIKeyUPIXYHPBMSMKKC-CLJLJLNGSA-N
MW599.86 g/mol
LogP8.42
Rot. Bonds8

About methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate

methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate (PubChem CID 91301700) has the molecular formula C34H50FNO5Si and a molecular weight of 599.86 g/mol. Its IUPAC name is methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate
PubChem CID91301700
Molecular FormulaC34H50FNO5Si
Molecular Weight599.86 g/mol
Exact Mass599.34
IUPAC Namemethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](C=Cc2c(C(C)C)nc(C(C)C)c(CO)c2-c2ccc(F)cc2)O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C34H50FNO5Si/c1-21(2)31-27(30(23-12-14-24(35)15-13-23)28(20-37)32(36-31)22(3)4)17-16-25-18-26(19-29(38)39-11)41-42(40-25,33(5,6)7)34(8,9)10/h12-17,21-22,25-26,37H,18-20H2,1-11H3/t25-,26-/m1/s1
InChIKeyUPIXYHPBMSMKKC-CLJLJLNGSA-N
XLogP8.42
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.86
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 90787971
dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate
CID 91614915
tert-butyl 2-[(4R,6S)-6-[(E)-2-[11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58993054
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 11561346
tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 69050207
tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58992754
3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 70281925
tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58993053
tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 59712164
(6S)-6-[(E)-2-[4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 142205899
[4-(4-fluorophenyl)-5-methoxy-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 53407193
2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid
CID 58992900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate (CID 91301700) is methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate is COC(=O)C[C@H]1C[C@@H](C=Cc2c(C(C)C)nc(C(C)C)c(CO)c2-c2ccc(F)cc2)O[Si](C(C)(C)C)(C(C)(C)C)O1.
What is the InChIKey of methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate?
The InChIKey is UPIXYHPBMSMKKC-CLJLJLNGSA-N. The full InChI is InChI=1S/C34H50FNO5Si/c1-21(2)31-27(30(23-12-14-24(35)15-13-23)28(20-37)32(36-31)22(3)4)17-16-25-18-26(19-29(38)39-11)41-42(40-25,33(5,6)7)34(8,9)10/h12-17,21-22,25-26,37H,18-20H2,1-11H3/t25-,26-/m1/s1.
What are the key properties of methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate?
methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate has a molecular weight of 599.86 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,6S)-2,2-ditert-butyl-6-[2-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-1,3,2-dioxasilinan-4-yl]acetate is sourced from PubChem (CID 91301700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).