methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C22H40O7Si — CID 10599429

IUPACmethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OC1CCCCO1
InChIInChI=1S/C22H40O7Si/c1-21(2,3)30(7,8)26-15-17(27-19-11-9-10-14-25-19)20-16(12-13-18(23)24-6)28-22(4,5)29-20/h12-13,16-17,19-20H,9-11,14-15H2,1-8H3/b13-12-/t16-,17+,19?,20-/m0/s1
InChIKeyYOMPRGGRJJWMAB-JSUPOWPWSA-N
MW444.64 g/mol
LogP4.17
Rot. Bonds8

About methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 10599429) has the molecular formula C22H40O7Si and a molecular weight of 444.64 g/mol. Its IUPAC name is methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID10599429
Molecular FormulaC22H40O7Si
Molecular Weight444.64 g/mol
Exact Mass444.25
IUPAC Namemethyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OC1CCCCO1
InChIInChI=1S/C22H40O7Si/c1-21(2,3)30(7,8)26-15-17(27-19-11-9-10-14-25-19)20-16(12-13-18(23)24-6)28-22(4,5)29-20/h12-13,16-17,19-20H,9-11,14-15H2,1-8H3/b13-12-/t16-,17+,19?,20-/m0/s1
InChIKeyYOMPRGGRJJWMAB-JSUPOWPWSA-N
XLogP4.17
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.17
H-Bond Donors ≤ 50
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 (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406
ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate
CID 14081619
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218226
ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218228
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)-5,6-dihydropyran-2-one
CID 101520627
ethyl (E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-enoate
CID 134842529
ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate
CID 134866147
methyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
CID 134971261
ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135014566

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 10599429) is methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is COC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OC1CCCCO1.
What is the InChIKey of methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is YOMPRGGRJJWMAB-JSUPOWPWSA-N. The full InChI is InChI=1S/C22H40O7Si/c1-21(2,3)30(7,8)26-15-17(27-19-11-9-10-14-25-19)20-16(12-13-18(23)24-6)28-22(4,5)29-20/h12-13,16-17,19-20H,9-11,14-15H2,1-8H3/b13-12-/t16-,17+,19?,20-/m0/s1.
What are the key properties of methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 444.64 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yloxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 10599429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).