methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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

C37H52O10Si — CID 159075951

IUPACmethyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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
SMILESCOC(=O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O.COC(=O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H36O5Si.C14H16O5/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;1-17-13(16)8-7-12-11(15)9-18-14(19-12)10-5-3-2-4-6-10/h8-14,16-18,20-21,23H,15H2,1-7H3;2-8,11-12,14-15H,9H2,1H3/b14-13+;8-7+/t20-,21+,23?;11-,12+,14?/m01/s1
InChIKeyKAGFLBDZJWQNKL-MTCBKQFSSA-N
MW684.90 g/mol
LogP6.58
Rot. Bonds11

About methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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

methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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 159075951) has the molecular formula C37H52O10Si and a molecular weight of 684.90 g/mol. Its IUPAC name is methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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.

Molecular Properties

Compound Namemethyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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 CID159075951
Molecular FormulaC37H52O10Si
Molecular Weight684.90 g/mol
Exact Mass684.33
IUPAC Namemethyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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
SMILESCOC(=O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O.COC(=O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H36O5Si.C14H16O5/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;1-17-13(16)8-7-12-11(15)9-18-14(19-12)10-5-3-2-4-6-10/h8-14,16-18,20-21,23H,15H2,1-7H3;2-8,11-12,14-15H,9H2,1H3/b14-13+;8-7+/t20-,21+,23?;11-,12+,14?/m01/s1
InChIKeyKAGFLBDZJWQNKL-MTCBKQFSSA-N
XLogP6.58
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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 with MolForge

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Related Compounds

methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate
CID 59558876
(E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoic acid
CID 70003261
methyl (E)-3-[(2S,3S)-3-phenyloxiran-2-yl]prop-2-enoate
CID 11041861
4-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)but-3-enoic acid
CID 71336233
methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate
CID 11811274
ethyl (E)-3-[(2R,3R)-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]oxiran-2-yl]prop-2-enoate
CID 11278641
(4R)-5-[(1S)-1-methoxy-2-oxoethoxy]-2-phenyl-1,3-dioxane-4-carbaldehyde
CID 135041449
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
CID 165345559
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699
(2S,4aR,6S,7S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-tri(propan-2-yl)silyloxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 24755284
methyl (E)-3-[(1R,2S)-2-phenylcyclopropyl]prop-2-enoate
CID 11310192
methyl (E)-3-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxiran-2-yl]prop-2-enoate
CID 15807828

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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?
The IUPAC name of methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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 (CID 159075951) is methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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.
What is the SMILES notation for methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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?
The canonical SMILES for methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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 is COC(=O)/C=C/[C@@H]1OC(c2ccccc2)OC[C@H]1O.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)-5-hydroxy-2-phenyl-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?
The InChIKey is KAGFLBDZJWQNKL-MTCBKQFSSA-N. The full InChI is InChI=1S/C23H36O5Si.C14H16O5/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;1-17-13(16)8-7-12-11(15)9-18-14(19-12)10-5-3-2-4-6-10/h8-14,16-18,20-21,23H,15H2,1-7H3;2-8,11-12,14-15H,9H2,1H3/b14-13+;8-7+/t20-,21+,23?;11-,12+,14?/m01/s1.
What are the key properties of methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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?
methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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 684.90 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-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 is sourced from PubChem (CID 159075951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).