methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate

C23H48O4Si2 — CID 134886737

IUPACmethyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate
SMILESCOC(=O)/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si2/c1-17(15-18(2)21(24)25-10)20(27-29(13,14)23(7,8)9)19(3)16-26-28(11,12)22(4,5)6/h15,17,19-20H,16H2,1-14H3/b18-15-/t17-,19-,20+/m0/s1
InChIKeyPORBLDKVDCFLSM-YVVHXFGFSA-N
MW444.81 g/mol
LogP6.79
Rot. Bonds9

About methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate

methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate (PubChem CID 134886737) has the molecular formula C23H48O4Si2 and a molecular weight of 444.81 g/mol. Its IUPAC name is methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate
PubChem CID134886737
Molecular FormulaC23H48O4Si2
Molecular Weight444.81 g/mol
Exact Mass444.31
IUPAC Namemethyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate
SMILESCOC(=O)/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si2/c1-17(15-18(2)21(24)25-10)20(27-29(13,14)23(7,8)9)19(3)16-26-28(11,12)22(4,5)6/h15,17,19-20H,16H2,1-14H3/b18-15-/t17-,19-,20+/m0/s1
InChIKeyPORBLDKVDCFLSM-YVVHXFGFSA-N
XLogP6.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
methyl (2E,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11337693
methyl (2E,5S,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11372151
methyl (2E,5S,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 173665169
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (E,4R,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethylhept-2-enoate
CID 11290062
methyl (2E,4S,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethyldeca-2,8-dienoate
CID 11394194
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate?
The IUPAC name of methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate (CID 134886737) is methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate.
What is the SMILES notation for methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate?
The canonical SMILES for methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate is COC(=O)/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate?
The InChIKey is PORBLDKVDCFLSM-YVVHXFGFSA-N. The full InChI is InChI=1S/C23H48O4Si2/c1-17(15-18(2)21(24)25-10)20(27-29(13,14)23(7,8)9)19(3)16-26-28(11,12)22(4,5)6/h15,17,19-20H,16H2,1-14H3/b18-15-/t17-,19-,20+/m0/s1.
What are the key properties of methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate?
methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate has a molecular weight of 444.81 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate is sourced from PubChem (CID 134886737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).