tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate

C15H26O6 — CID 102271983

IUPACtert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate
SMILESCO[C@@]1(C)OC[C@H](/C=C/C(=O)OC(C)(C)C)O[C@]1(C)OC
InChIInChI=1S/C15H26O6/c1-13(2,3)21-12(16)9-8-11-10-19-14(4,17-6)15(5,18-7)20-11/h8-9,11H,10H2,1-7H3/b9-8+/t11-,14-,15-/m0/s1
InChIKeySLAPDHFUEDKYMT-KVOATBDBSA-N
MW302.37 g/mol
LogP2.02
Rot. Bonds4

About tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate

tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate (PubChem CID 102271983) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate
PubChem CID102271983
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Nametert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate
SMILESCO[C@@]1(C)OC[C@H](/C=C/C(=O)OC(C)(C)C)O[C@]1(C)OC
InChIInChI=1S/C15H26O6/c1-13(2,3)21-12(16)9-8-11-10-19-14(4,17-6)15(5,18-7)20-11/h8-9,11H,10H2,1-7H3/b9-8+/t11-,14-,15-/m0/s1
InChIKeySLAPDHFUEDKYMT-KVOATBDBSA-N
XLogP2.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
CID 154704227
1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethanone
CID 11287407
tert-butyl (E)-3-(3,3-difluorocyclobutyl)prop-2-enoate
CID 70914962
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12861744
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
ethyl (E)-3-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]prop-2-enoate
CID 10426646
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
tert-butyl (Z)-3-(1-carbamoylpyrrolidin-3-yl)prop-2-enoate
CID 163729180
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221
benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 146673646
tert-butyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 74018986
tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate
CID 167691364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate (CID 102271983) is tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate is CO[C@@]1(C)OC[C@H](/C=C/C(=O)OC(C)(C)C)O[C@]1(C)OC.
What is the InChIKey of tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate?
The InChIKey is SLAPDHFUEDKYMT-KVOATBDBSA-N. The full InChI is InChI=1S/C15H26O6/c1-13(2,3)21-12(16)9-8-11-10-19-14(4,17-6)15(5,18-7)20-11/h8-9,11H,10H2,1-7H3/b9-8+/t11-,14-,15-/m0/s1.
What are the key properties of tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate?
tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate has a molecular weight of 302.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate is sourced from PubChem (CID 102271983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).