ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate

C31H42O8Si — CID 101143712

IUPACethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate
SMILESCCOC(=O)/C(=C/[C@@H](OCc1ccccc1)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C31H42O8Si/c1-8-34-29(33)26(37-22(2)32)19-25(35-20-23-15-11-9-12-16-23)28-27(39-40(6,7)31(3,4)5)21-36-30(38-28)24-17-13-10-14-18-24/h9-19,25,27-28,30H,8,20-21H2,1-7H3/b26-19-/t25-,27-,28+,30-/m1/s1
InChIKeyLBTZHHOGYBEJNE-QPMTUZEQSA-N
MW570.76 g/mol
LogP6.09
Rot. Bonds11

About ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate

ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate (PubChem CID 101143712) has the molecular formula C31H42O8Si and a molecular weight of 570.76 g/mol. Its IUPAC name is ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate
PubChem CID101143712
Molecular FormulaC31H42O8Si
Molecular Weight570.76 g/mol
Exact Mass570.26
IUPAC Nameethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate
SMILESCCOC(=O)/C(=C/[C@@H](OCc1ccccc1)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C31H42O8Si/c1-8-34-29(33)26(37-22(2)32)19-25(35-20-23-15-11-9-12-16-23)28-27(39-40(6,7)31(3,4)5)21-36-30(38-28)24-17-13-10-14-18-24/h9-19,25,27-28,30H,8,20-21H2,1-7H3/b26-19-/t25-,27-,28+,30-/m1/s1
InChIKeyLBTZHHOGYBEJNE-QPMTUZEQSA-N
XLogP6.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate?
The IUPAC name of ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate (CID 101143712) is ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate.
What is the SMILES notation for ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate?
The canonical SMILES for ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate is CCOC(=O)/C(=C/[C@@H](OCc1ccccc1)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate?
The InChIKey is LBTZHHOGYBEJNE-QPMTUZEQSA-N. The full InChI is InChI=1S/C31H42O8Si/c1-8-34-29(33)26(37-22(2)32)19-25(35-20-23-15-11-9-12-16-23)28-27(39-40(6,7)31(3,4)5)21-36-30(38-28)24-17-13-10-14-18-24/h9-19,25,27-28,30H,8,20-21H2,1-7H3/b26-19-/t25-,27-,28+,30-/m1/s1.
What are the key properties of ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate?
ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate has a molecular weight of 570.76 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate is sourced from PubChem (CID 101143712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).