methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate

C17H22O5 — CID 135027244

IUPACmethyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@H]1C[C@@H](C)O[C@@H](c2ccc(OC)cc2)O1
InChIInChI=1S/C17H22O5/c1-12-11-15(5-4-6-16(18)20-3)22-17(21-12)13-7-9-14(19-2)10-8-13/h4,6-10,12,15,17H,5,11H2,1-3H3/b6-4+/t12-,15-,17-/m1/s1
InChIKeyQKOZLOLERWBPTO-ONHMEJSNSA-N
MW306.36 g/mol
LogP3.01
Rot. Bonds5

About methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate

methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate (PubChem CID 135027244) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate
PubChem CID135027244
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namemethyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@H]1C[C@@H](C)O[C@@H](c2ccc(OC)cc2)O1
InChIInChI=1S/C17H22O5/c1-12-11-15(5-4-6-16(18)20-3)22-17(21-12)13-7-9-14(19-2)10-8-13/h4,6-10,12,15,17H,5,11H2,1-3H3/b6-4+/t12-,15-,17-/m1/s1
InChIKeyQKOZLOLERWBPTO-ONHMEJSNSA-N
XLogP3.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
methyl (E)-4-[(2S,4R)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]but-2-enoate
CID 11393976
methyl 2-(6-methyl-2-phenyl-1,3-dioxan-4-yl)acetate
CID 91609014
(E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-en-1-ol
CID 101410967
4-(4-ethyl-6-methyl-1,3-dioxan-2-yl)benzoic acid
CID 23561892
methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate
CID 135015287
(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
CID 102019920
ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate
CID 11961393
methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
CID 11003283
2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
CID 11749823
(E)-4-[(4S,6S)-2,6-diphenyl-1,3-dioxan-4-yl]-1-phenylbut-2-en-1-one
CID 11596131
tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
CID 134843264

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate (CID 135027244) is methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate is COC(=O)/C=C/C[C@@H]1C[C@@H](C)O[C@@H](c2ccc(OC)cc2)O1.
What is the InChIKey of methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate?
The InChIKey is QKOZLOLERWBPTO-ONHMEJSNSA-N. The full InChI is InChI=1S/C17H22O5/c1-12-11-15(5-4-6-16(18)20-3)22-17(21-12)13-7-9-14(19-2)10-8-13/h4,6-10,12,15,17H,5,11H2,1-3H3/b6-4+/t12-,15-,17-/m1/s1.
What are the key properties of methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate?
methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-methyl-1,3-dioxan-4-yl]but-2-enoate is sourced from PubChem (CID 135027244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).