methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate

C23H36O5Si — CID 59558876

IUPACmethyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H36O5Si/c1-16(2)29(17(3)4,18(5)6)28-21-15-26-23(19-11-9-8-10-12-19)27-20(21)13-14-22(24)25-7/h8-14,16-18,20-21,23H,15H2,1-7H3/b14-13+/t20-,21+,23?/m0/s1
InChIKeyOGJMAGYEHBFWOJ-DBQMSWEASA-N
MW420.62 g/mol
LogP5.39
Rot. Bonds8

About methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate

methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate (PubChem CID 59558876) has the molecular formula C23H36O5Si and a molecular weight of 420.62 g/mol. Its IUPAC name is methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate
PubChem CID59558876
Molecular FormulaC23H36O5Si
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Namemethyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H36O5Si/c1-16(2)29(17(3)4,18(5)6)28-21-15-26-23(19-11-9-8-10-12-19)27-20(21)13-14-22(24)25-7/h8-14,16-18,20-21,23H,15H2,1-7H3/b14-13+/t20-,21+,23?/m0/s1
InChIKeyOGJMAGYEHBFWOJ-DBQMSWEASA-N
XLogP5.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate (CID 59558876) is methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate?
The InChIKey is OGJMAGYEHBFWOJ-DBQMSWEASA-N. The full InChI is InChI=1S/C23H36O5Si/c1-16(2)29(17(3)4,18(5)6)28-21-15-26-23(19-11-9-8-10-12-19)27-20(21)13-14-22(24)25-7/h8-14,16-18,20-21,23H,15H2,1-7H3/b14-13+/t20-,21+,23?/m0/s1.
What are the key properties of methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate?
methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate has a molecular weight of 420.62 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate is sourced from PubChem (CID 59558876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).