methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C28H54O7Si — CID 11785884

IUPACmethyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCCCCC[C@H](OCOC)[C@H](C/C=C/[C@H]1OC(C)(C)O[C@@H]1CCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O7Si/c1-11-12-13-14-16-22(32-21-30-7)25(35-36(9,10)27(2,3)4)18-15-17-23-24(19-20-26(29)31-8)34-28(5,6)33-23/h15,17,22-25H,11-14,16,18-21H2,1-10H3/b17-15+/t22-,23+,24+,25-/m0/s1
InChIKeyWHRGZNFYSRWGML-VXHWKPHQSA-N
MW530.82 g/mol
LogP6.76
Rot. Bonds17

About methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 11785884) has the molecular formula C28H54O7Si and a molecular weight of 530.82 g/mol. Its IUPAC name is methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID11785884
Molecular FormulaC28H54O7Si
Molecular Weight530.82 g/mol
Exact Mass530.36
IUPAC Namemethyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCCCCC[C@H](OCOC)[C@H](C/C=C/[C@H]1OC(C)(C)O[C@@H]1CCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O7Si/c1-11-12-13-14-16-22(32-21-30-7)25(35-36(9,10)27(2,3)4)18-15-17-23-24(19-20-26(29)31-8)34-28(5,6)33-23/h15,17,22-25H,11-14,16,18-21H2,1-10H3/b17-15+/t22-,23+,24+,25-/m0/s1
InChIKeyWHRGZNFYSRWGML-VXHWKPHQSA-N
XLogP6.76
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate with MolForge

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Related Compounds

methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10903993
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11211807
[(4S,5S)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11338910
(3aR,8S,10Z,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11545476
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 72708010
(3aR,8S,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 134974587
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135023110
(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
CID 135027952
methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate
CID 11363404
[(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11475442
methyl (3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10521276

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 11785884) is methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CCCCCC[C@H](OCOC)[C@H](C/C=C/[C@H]1OC(C)(C)O[C@@H]1CCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is WHRGZNFYSRWGML-VXHWKPHQSA-N. The full InChI is InChI=1S/C28H54O7Si/c1-11-12-13-14-16-22(32-21-30-7)25(35-36(9,10)27(2,3)4)18-15-17-23-24(19-20-26(29)31-8)34-28(5,6)33-23/h15,17,22-25H,11-14,16,18-21H2,1-10H3/b17-15+/t22-,23+,24+,25-/m0/s1.
What are the key properties of methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 530.82 g/mol, XLogP of 6.76, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 11785884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).