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

C20H38O7Si — CID 10716927

IUPACethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O7Si/c1-11-24-17(21)13-12-15-16(14-25-28(9,10)18(2,3)4)27-20(6,23-8)19(5,22-7)26-15/h12-13,15-16H,11,14H2,1-10H3/b13-12+/t15-,16+,19+,20+/m0/s1
InChIKeyOYTJDSDXCUZCCF-RKHRAIECSA-N
MW418.60 g/mol
LogP3.64
Rot. Bonds8

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

ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate (PubChem CID 10716927) has the molecular formula C20H38O7Si and a molecular weight of 418.60 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate
PubChem CID10716927
Molecular FormulaC20H38O7Si
Molecular Weight418.60 g/mol
Exact Mass418.24
IUPAC Nameethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O7Si/c1-11-24-17(21)13-12-15-16(14-25-28(9,10)18(2,3)4)27-20(6,23-8)19(5,22-7)26-15/h12-13,15-16H,11,14H2,1-10H3/b13-12+/t15-,16+,19+,20+/m0/s1
InChIKeyOYTJDSDXCUZCCF-RKHRAIECSA-N
XLogP3.64
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate (CID 10716927) is ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate?
The InChIKey is OYTJDSDXCUZCCF-RKHRAIECSA-N. The full InChI is InChI=1S/C20H38O7Si/c1-11-24-17(21)13-12-15-16(14-25-28(9,10)18(2,3)4)27-20(6,23-8)19(5,22-7)26-15/h12-13,15-16H,11,14H2,1-10H3/b13-12+/t15-,16+,19+,20+/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate has a molecular weight of 418.60 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate is sourced from PubChem (CID 10716927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).