tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate

C20H26O6 — CID 53380494

IUPACtert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1
InChIInChI=1S/C20H26O6/c1-20(2,3)24-18(21)12-11-16-9-10-17(26-25-16)13-19(22)23-14-15-7-5-4-6-8-15/h4-8,11-12,16-17H,9-10,13-14H2,1-3H3/b12-11+/t16-,17-/m0/s1
InChIKeyYLNBQVQGOBZODX-YFXCHKOLSA-N
MW362.42 g/mol
LogP3.50
Rot. Bonds6

About tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate

tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate (PubChem CID 53380494) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
PubChem CID53380494
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Nametert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1
InChIInChI=1S/C20H26O6/c1-20(2,3)24-18(21)12-11-16-9-10-17(26-25-16)13-19(22)23-14-15-7-5-4-6-8-15/h4-8,11-12,16-17H,9-10,13-14H2,1-3H3/b12-11+/t16-,17-/m0/s1
InChIKeyYLNBQVQGOBZODX-YFXCHKOLSA-N
XLogP3.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hexyl benzoate
CID 23235
3-Hexenyl benzoate, (3Z)-
CID 5367706
Linalyl benzoate
CID 31353
Propylene glycol dibenzoate
CID 517637
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Isopropyl Benzoate
CID 13654
Geranyl benzoate
CID 5353011
Butyl cyclohexyl phthalate
CID 6779
Benzyl laurate
CID 8791
Amyl Benzoate
CID 16296
Neopentyl glycol dibenzoate
CID 20169
Trimethylpentanediyl dibenzoate
CID 107080

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate (CID 53380494) is tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1.
What is the InChIKey of tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The InChIKey is YLNBQVQGOBZODX-YFXCHKOLSA-N. The full InChI is InChI=1S/C20H26O6/c1-20(2,3)24-18(21)12-11-16-9-10-17(26-25-16)13-19(22)23-14-15-7-5-4-6-8-15/h4-8,11-12,16-17H,9-10,13-14H2,1-3H3/b12-11+/t16-,17-/m0/s1.
What are the key properties of tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate is sourced from PubChem (CID 53380494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).