methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate

C19H34O7Si — CID 46189513

IUPACmethyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C19H34O7Si/c1-18(2,3)27(7,8)26-14(10-9-11-15(21)23-6)16(22)17-13(20)12-24-19(4,5)25-17/h9,11,14,16-17,22H,10,12H2,1-8H3/b11-9+/t14-,16+,17-/m0/s1
InChIKeyWYWSTTJBWZZGMR-RRVPYSLTSA-N
MW402.56 g/mol
LogP2.58
Rot. Bonds7

About methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate

methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate (PubChem CID 46189513) has the molecular formula C19H34O7Si and a molecular weight of 402.56 g/mol. Its IUPAC name is methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate
PubChem CID46189513
Molecular FormulaC19H34O7Si
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Namemethyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C19H34O7Si/c1-18(2,3)27(7,8)26-14(10-9-11-15(21)23-6)16(22)17-13(20)12-24-19(4,5)25-17/h9,11,14,16-17,22H,10,12H2,1-8H3/b11-9+/t14-,16+,17-/m0/s1
InChIKeyWYWSTTJBWZZGMR-RRVPYSLTSA-N
XLogP2.58
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate with MolForge

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Related Compounds

(8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl)methyl (E)-but-2-enoate
CID 44443345
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
[(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-9-oxo-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-6-yl] acetate
CID 139262765
9-[[Tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 58773637
methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 10548909
methyl (3R,4S,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate
CID 10695875
[(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 11339753
(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 11429564
methyl (3R,4R,5S,6R)-3-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate
CID 11798747
diethyl (E,4R,5R,6R,7R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate
CID 11813338
diethyl (E,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enedioate
CID 14713184

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate?
The IUPAC name of methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate (CID 46189513) is methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate.
What is the SMILES notation for methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate?
The canonical SMILES for methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate is COC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OC(C)(C)OCC1=O.
What is the InChIKey of methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate?
The InChIKey is WYWSTTJBWZZGMR-RRVPYSLTSA-N. The full InChI is InChI=1S/C19H34O7Si/c1-18(2,3)27(7,8)26-14(10-9-11-15(21)23-6)16(22)17-13(20)12-24-19(4,5)25-17/h9,11,14,16-17,22H,10,12H2,1-8H3/b11-9+/t14-,16+,17-/m0/s1.
What are the key properties of methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate?
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate has a molecular weight of 402.56 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate is sourced from PubChem (CID 46189513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).