ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate

C15H24O5 — CID 10039524

IUPACethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@]1(C)C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C15H24O5/c1-7-18-11(16)8-9-15(6)10(2)19-13(14(3,4)5)20-12(15)17/h8-10,13H,7H2,1-6H3/b9-8-/t10-,13-,15+/m1/s1
InChIKeyPOUGMFCVVCEBGA-GZVMZJCTSA-N
MW284.35 g/mol
LogP2.45
Rot. Bonds3

About ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate

ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate (PubChem CID 10039524) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
PubChem CID10039524
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@]1(C)C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C15H24O5/c1-7-18-11(16)8-9-15(6)10(2)19-13(14(3,4)5)20-12(15)17/h8-10,13H,7H2,1-6H3/b9-8-/t10-,13-,15+/m1/s1
InChIKeyPOUGMFCVVCEBGA-GZVMZJCTSA-N
XLogP2.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate (CID 10039524) is ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate is CCOC(=O)/C=C\[C@]1(C)C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate?
The InChIKey is POUGMFCVVCEBGA-GZVMZJCTSA-N. The full InChI is InChI=1S/C15H24O5/c1-7-18-11(16)8-9-15(6)10(2)19-13(14(3,4)5)20-12(15)17/h8-10,13H,7H2,1-6H3/b9-8-/t10-,13-,15+/m1/s1.
What are the key properties of ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate?
ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate has a molecular weight of 284.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate is sourced from PubChem (CID 10039524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).