methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate

C22H42O5Si — CID 91222452

IUPACmethyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCC[C@H](C)[C@@]1(C=CCCC(=O)OC)OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si/c1-11-17(2)22(15-13-12-14-19(23)24-8)18(26-21(6,7)27-22)16-25-28(9,10)20(3,4)5/h13,15,17-18H,11-12,14,16H2,1-10H3/t17-,18+,22+/m0/s1
InChIKeyOTRMTQFRGWROFN-NJNPRVFISA-N
MW414.66 g/mol
LogP5.45
Rot. Bonds9

About methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate

methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 91222452) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID91222452
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Namemethyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCC[C@H](C)[C@@]1(C=CCCC(=O)OC)OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si/c1-11-17(2)22(15-13-12-14-19(23)24-8)18(26-21(6,7)27-22)16-25-28(9,10)20(3,4)5/h13,15,17-18H,11-12,14,16H2,1-10H3/t17-,18+,22+/m0/s1
InChIKeyOTRMTQFRGWROFN-NJNPRVFISA-N
XLogP5.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 55.45
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 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (CID 91222452) is methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is CC[C@H](C)[C@@]1(C=CCCC(=O)OC)OC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is OTRMTQFRGWROFN-NJNPRVFISA-N. The full InChI is InChI=1S/C22H42O5Si/c1-11-17(2)22(15-13-12-14-19(23)24-8)18(26-21(6,7)27-22)16-25-28(9,10)20(3,4)5/h13,15,17-18H,11-12,14,16H2,1-10H3/t17-,18+,22+/m0/s1.
What are the key properties of methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 414.66 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4S,5R)-4-[(2S)-butan-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 91222452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).