(5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one

C16H30O5Si — CID 11724215

IUPAC(5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one
SMILESC/C=C/[C@H]1OC(=O)CO[C@H]1[C@@H](C)COCOCC[Si](C)(C)C
InChIInChI=1S/C16H30O5Si/c1-6-7-14-16(20-11-15(17)21-14)13(2)10-19-12-18-8-9-22(3,4)5/h6-7,13-14,16H,8-12H2,1-5H3/b7-6+/t13-,14+,16-/m0/s1
InChIKeyPKAKEXWLKQDMDN-ICHHZDCGSA-N
MW330.50 g/mol
LogP2.84
Rot. Bonds9

About (5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one

(5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one (PubChem CID 11724215) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is (5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one.

Molecular Properties

Compound Name(5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one
PubChem CID11724215
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name(5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one
SMILESC/C=C/[C@H]1OC(=O)CO[C@H]1[C@@H](C)COCOCC[Si](C)(C)C
InChIInChI=1S/C16H30O5Si/c1-6-7-14-16(20-11-15(17)21-14)13(2)10-19-12-18-8-9-22(3,4)5/h6-7,13-14,16H,8-12H2,1-5H3/b7-6+/t13-,14+,16-/m0/s1
InChIKeyPKAKEXWLKQDMDN-ICHHZDCGSA-N
XLogP2.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one?
The IUPAC name of (5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one (CID 11724215) is (5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one.
What is the SMILES notation for (5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one?
The canonical SMILES for (5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one is C/C=C/[C@H]1OC(=O)CO[C@H]1[C@@H](C)COCOCC[Si](C)(C)C.
What is the InChIKey of (5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one?
The InChIKey is PKAKEXWLKQDMDN-ICHHZDCGSA-N. The full InChI is InChI=1S/C16H30O5Si/c1-6-7-14-16(20-11-15(17)21-14)13(2)10-19-12-18-8-9-22(3,4)5/h6-7,13-14,16H,8-12H2,1-5H3/b7-6+/t13-,14+,16-/m0/s1.
What are the key properties of (5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one?
(5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one has a molecular weight of 330.50 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[(E)-prop-1-enyl]-5-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]-1,4-dioxan-2-one is sourced from PubChem (CID 11724215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).