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

C20H26O6 — CID 56677268

IUPACtert-butyl (Z)-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-YWKUEEPXSA-N
MW362.42 g/mol
LogP3.50
Rot. Bonds6

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

tert-butyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate (PubChem CID 56677268) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is tert-butyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
PubChem CID56677268
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Nametert-butyl (Z)-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-YWKUEEPXSA-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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The IUPAC name of tert-butyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate (CID 56677268) is tert-butyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-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 (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The InChIKey is YLNBQVQGOBZODX-YWKUEEPXSA-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 (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
tert-butyl (Z)-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 (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate is sourced from PubChem (CID 56677268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).