methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate

C26H52O5Si2 — CID 134846994

IUPACmethyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate
SMILESCOC(=O)C/C=C(/C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C26H52O5Si2/c1-19(15-16-22(27)28-12)23-20(2)21(17-18-29-32(13,14)24(3,4)5)30-33(31-23,25(6,7)8)26(9,10)11/h15,20-21,23H,16-18H2,1-14H3/b19-15-/t20-,21-,23-/m0/s1
InChIKeyCMPXDLWSIYYSCZ-PHQPFNMISA-N
MW500.87 g/mol
LogP7.37
Rot. Bonds7

About methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate

methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate (PubChem CID 134846994) has the molecular formula C26H52O5Si2 and a molecular weight of 500.87 g/mol. Its IUPAC name is methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate
PubChem CID134846994
Molecular FormulaC26H52O5Si2
Molecular Weight500.87 g/mol
Exact Mass500.34
IUPAC Namemethyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate
SMILESCOC(=O)C/C=C(/C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C26H52O5Si2/c1-19(15-16-22(27)28-12)23-20(2)21(17-18-29-32(13,14)24(3,4)5)30-33(31-23,25(6,7)8)26(9,10)11/h15,20-21,23H,16-18H2,1-14H3/b19-15-/t20-,21-,23-/m0/s1
InChIKeyCMPXDLWSIYYSCZ-PHQPFNMISA-N
XLogP7.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 57.37
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'}

Analyze methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate?
The IUPAC name of methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate (CID 134846994) is methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate.
What is the SMILES notation for methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate?
The canonical SMILES for methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate is COC(=O)C/C=C(/C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate?
The InChIKey is CMPXDLWSIYYSCZ-PHQPFNMISA-N. The full InChI is InChI=1S/C26H52O5Si2/c1-19(15-16-22(27)28-12)23-20(2)21(17-18-29-32(13,14)24(3,4)5)30-33(31-23,25(6,7)8)26(9,10)11/h15,20-21,23H,16-18H2,1-14H3/b19-15-/t20-,21-,23-/m0/s1.
What are the key properties of methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate?
methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate has a molecular weight of 500.87 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate is sourced from PubChem (CID 134846994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).