2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate

C45H69FNO8PSi — CID 59767954

IUPAC2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate
SMILESCC(C)OP(=O)(COc1ccc2c(c1)c(-c1ccc(F)cc1)c(/C=C/[C@@H]1C[C@H](CC(=O)OCC[Si](C)(C)C)OC(C(C)(C)C)(C(C)(C)C)O1)n2C(C)C)OC(C)C
InChIInChI=1S/C45H69FNO8PSi/c1-30(2)47-39-22-20-35(51-29-56(49,54-31(3)4)55-32(5)6)27-38(39)42(33-16-18-34(46)19-17-33)40(47)23-21-36-26-37(28-41(48)50-24-25-57(13,14)15)53-45(52-36,43(7,8)9)44(10,11)12/h16-23,27,30-32,36-37H,24-26,28-29H2,1-15H3/b23-21+/t36-,37-/m1/s1
InChIKeyNQVDPNUWNRHVQE-BWECKULJSA-N
MW830.10 g/mol
LogP12.65
Rot. Bonds16

About 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate

2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate (PubChem CID 59767954) has the molecular formula C45H69FNO8PSi and a molecular weight of 830.10 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate
PubChem CID59767954
Molecular FormulaC45H69FNO8PSi
Molecular Weight830.10 g/mol
Exact Mass829.45
IUPAC Name2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate
SMILESCC(C)OP(=O)(COc1ccc2c(c1)c(-c1ccc(F)cc1)c(/C=C/[C@@H]1C[C@H](CC(=O)OCC[Si](C)(C)C)OC(C(C)(C)C)(C(C)(C)C)O1)n2C(C)C)OC(C)C
InChIInChI=1S/C45H69FNO8PSi/c1-30(2)47-39-22-20-35(51-29-56(49,54-31(3)4)55-32(5)6)27-38(39)42(33-16-18-34(46)19-17-33)40(47)23-21-36-26-37(28-41(48)50-24-25-57(13,14)15)53-45(52-36,43(7,8)9)44(10,11)12/h16-23,27,30-32,36-37H,24-26,28-29H2,1-15H3/b23-21+/t36-,37-/m1/s1
InChIKeyNQVDPNUWNRHVQE-BWECKULJSA-N
XLogP12.65
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.10
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

[2-[(E)-2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3-dioxan-4-yl]ethenyl]-3-(4-fluorophenyl)-1-propan-2-ylindol-5-yl]oxymethyl-phenoxyphosphinic acid;[2-[(E)-2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3-dioxan-4-yl]ethenyl]-3-(4-fluorophenyl)-1-propan-2-ylindol-5-yl]oxymethylphosphonic acid;(E,3R,5S)-7-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one;2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate
CID 157050129
tert-butyl 2-[2,2-dimethyl-6-[(E)-2-[3-(4-phosphanylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate;ethane
CID 143570027
N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 90933678
6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one
CID 58821113
(3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 90862838
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
tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-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 91486064
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 174868347
tert-butyl 2-[(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 94047505
2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 142499987
tert-butyl (5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 69236475
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 53401363

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate (CID 59767954) is 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate is CC(C)OP(=O)(COc1ccc2c(c1)c(-c1ccc(F)cc1)c(/C=C/[C@@H]1C[C@H](CC(=O)OCC[Si](C)(C)C)OC(C(C)(C)C)(C(C)(C)C)O1)n2C(C)C)OC(C)C.
What is the InChIKey of 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate?
The InChIKey is NQVDPNUWNRHVQE-BWECKULJSA-N. The full InChI is InChI=1S/C45H69FNO8PSi/c1-30(2)47-39-22-20-35(51-29-56(49,54-31(3)4)55-32(5)6)27-38(39)42(33-16-18-34(46)19-17-33)40(47)23-21-36-26-37(28-41(48)50-24-25-57(13,14)15)53-45(52-36,43(7,8)9)44(10,11)12/h16-23,27,30-32,36-37H,24-26,28-29H2,1-15H3/b23-21+/t36-,37-/m1/s1.
What are the key properties of 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate?
2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate has a molecular weight of 830.10 g/mol, XLogP of 12.65, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[(4R,6S)-2,2-ditert-butyl-6-[(E)-2-[5-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 59767954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).