methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate

C21H34O7Si — CID 102146556

IUPACmethyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate
SMILESC=CCOC(=O)OC1=CCO[C@@H](C/C(C)=C/C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O7Si/c1-9-11-26-20(23)27-16-10-12-25-17(13-15(2)14-18(22)24-6)19(16)28-29(7,8)21(3,4)5/h9-10,14,17,19H,1,11-13H2,2-8H3/b15-14+/t17-,19+/m0/s1
InChIKeyBPQKTWFBMMUJQX-RDQUZODKSA-N
MW426.58 g/mol
LogP4.51
Rot. Bonds8

About methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate

methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate (PubChem CID 102146556) has the molecular formula C21H34O7Si and a molecular weight of 426.58 g/mol. Its IUPAC name is methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate
PubChem CID102146556
Molecular FormulaC21H34O7Si
Molecular Weight426.58 g/mol
Exact Mass426.21
IUPAC Namemethyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate
SMILESC=CCOC(=O)OC1=CCO[C@@H](C/C(C)=C/C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O7Si/c1-9-11-26-20(23)27-16-10-12-25-17(13-15(2)14-18(22)24-6)19(16)28-29(7,8)21(3,4)5/h9-10,14,17,19H,1,11-13H2,2-8H3/b15-14+/t17-,19+/m0/s1
InChIKeyBPQKTWFBMMUJQX-RDQUZODKSA-N
XLogP4.51
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate (CID 102146556) is methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate is C=CCOC(=O)OC1=CCO[C@@H](C/C(C)=C/C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate?
The InChIKey is BPQKTWFBMMUJQX-RDQUZODKSA-N. The full InChI is InChI=1S/C21H34O7Si/c1-9-11-26-20(23)27-16-10-12-25-17(13-15(2)14-18(22)24-6)19(16)28-29(7,8)21(3,4)5/h9-10,14,17,19H,1,11-13H2,2-8H3/b15-14+/t17-,19+/m0/s1.
What are the key properties of methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate?
methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate has a molecular weight of 426.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 102146556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).