methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate

C20H38O5Si — CID 173388951

IUPACmethyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1CO[C@@](C)(CO[SiH](C)C)O[C@H]1C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-19(2,3)18-16(12-10-8-9-11-13-17(21)22-5)14-23-20(4,25-18)15-24-26(6)7/h8,10,16,18,26H,9,11-15H2,1-7H3/t16-,18+,20+/m0/s1
InChIKeyCWWHNPAEXKDNPV-ILZDJORESA-N
MW386.61 g/mol
LogP4.07
Rot. Bonds9

About methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate

methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate (PubChem CID 173388951) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
PubChem CID173388951
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Namemethyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1CO[C@@](C)(CO[SiH](C)C)O[C@H]1C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-19(2,3)18-16(12-10-8-9-11-13-17(21)22-5)14-23-20(4,25-18)15-24-26(6)7/h8,10,16,18,26H,9,11-15H2,1-7H3/t16-,18+,20+/m0/s1
InChIKeyCWWHNPAEXKDNPV-ILZDJORESA-N
XLogP4.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate (CID 173388951) is methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1CO[C@@](C)(CO[SiH](C)C)O[C@H]1C(C)(C)C.
What is the InChIKey of methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate?
The InChIKey is CWWHNPAEXKDNPV-ILZDJORESA-N. The full InChI is InChI=1S/C20H38O5Si/c1-19(2,3)18-16(12-10-8-9-11-13-17(21)22-5)14-23-20(4,25-18)15-24-26(6)7/h8,10,16,18,26H,9,11-15H2,1-7H3/t16-,18+,20+/m0/s1.
What are the key properties of methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate?
methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate has a molecular weight of 386.61 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,4R,5S)-4-tert-butyl-2-(dimethylsilyloxymethyl)-2-methyl-1,3-dioxan-5-yl]hept-5-enoate is sourced from PubChem (CID 173388951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).