methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate

C13H22O6 — CID 102452388

IUPACmethyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C13H22O6/c1-9(11(14)15-4)7-10-8-18-12(2,16-5)13(3,17-6)19-10/h7,10H,8H2,1-6H3/b9-7+/t10-,12+,13+/m0/s1
InChIKeyJRNJIWDAVNFCEC-AYLHFZKSSA-N
MW274.31 g/mol
LogP1.25
Rot. Bonds4

About methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate

methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate (PubChem CID 102452388) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate
PubChem CID102452388
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Namemethyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C13H22O6/c1-9(11(14)15-4)7-10-8-18-12(2,16-5)13(3,17-6)19-10/h7,10H,8H2,1-6H3/b9-7+/t10-,12+,13+/m0/s1
InChIKeyJRNJIWDAVNFCEC-AYLHFZKSSA-N
XLogP1.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.25
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate (CID 102452388) is methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate is COC(=O)/C(C)=C/[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate?
The InChIKey is JRNJIWDAVNFCEC-AYLHFZKSSA-N. The full InChI is InChI=1S/C13H22O6/c1-9(11(14)15-4)7-10-8-18-12(2,16-5)13(3,17-6)19-10/h7,10H,8H2,1-6H3/b9-7+/t10-,12+,13+/m0/s1.
What are the key properties of methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate?
methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate has a molecular weight of 274.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 102452388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).