methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate

C30H58O5Si2 — CID 11180436

IUPACmethyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C\[C@@H]1O[C@H](C/C=C/CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C
InChIInChI=1S/C30H58O5Si2/c1-21(2)37(22(3)4,23(5)6)35-28-20-26(17-15-16-18-33-36(13,14)30(9,10)11)34-27(25(28)8)19-24(7)29(31)32-12/h15-16,19,21-23,25-28H,17-18,20H2,1-14H3/b16-15+,24-19-/t25-,26-,27+,28-/m1/s1
InChIKeyYXIYMCQOWYWLSS-UUIGNPNRSA-N
MW554.96 g/mol
LogP8.43
Rot. Bonds12

About methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate

methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate (PubChem CID 11180436) has the molecular formula C30H58O5Si2 and a molecular weight of 554.96 g/mol. Its IUPAC name is methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate
PubChem CID11180436
Molecular FormulaC30H58O5Si2
Molecular Weight554.96 g/mol
Exact Mass554.38
IUPAC Namemethyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C\[C@@H]1O[C@H](C/C=C/CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C
InChIInChI=1S/C30H58O5Si2/c1-21(2)37(22(3)4,23(5)6)35-28-20-26(17-15-16-18-33-36(13,14)30(9,10)11)34-27(25(28)8)19-24(7)29(31)32-12/h15-16,19,21-23,25-28H,17-18,20H2,1-14H3/b16-15+,24-19-/t25-,26-,27+,28-/m1/s1
InChIKeyYXIYMCQOWYWLSS-UUIGNPNRSA-N
XLogP8.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate?
The IUPAC name of methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate (CID 11180436) is methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate is COC(=O)/C(C)=C\[C@@H]1O[C@H](C/C=C/CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C.
What is the InChIKey of methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate?
The InChIKey is YXIYMCQOWYWLSS-UUIGNPNRSA-N. The full InChI is InChI=1S/C30H58O5Si2/c1-21(2)37(22(3)4,23(5)6)35-28-20-26(17-15-16-18-33-36(13,14)30(9,10)11)34-27(25(28)8)19-24(7)29(31)32-12/h15-16,19,21-23,25-28H,17-18,20H2,1-14H3/b16-15+,24-19-/t25-,26-,27+,28-/m1/s1.
What are the key properties of methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate?
methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate has a molecular weight of 554.96 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(2S,3R,4R,6R)-6-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 11180436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).