methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate

C25H42O6Si — CID 102507183

IUPACmethyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/C(C)[C@@H](OCc1ccc(OC)c(OC)c1)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O6Si/c1-18(11-14-23(26)29-8)24(19(2)16-31-32(9,10)25(3,4)5)30-17-20-12-13-21(27-6)22(15-20)28-7/h11-15,18-19,24H,16-17H2,1-10H3/b14-11+/t18?,19-,24-/m1/s1
InChIKeyMVVOOUABILNHPR-UZKINQEBSA-N
MW466.69 g/mol
LogP5.61
Rot. Bonds12

About methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate

methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate (PubChem CID 102507183) has the molecular formula C25H42O6Si and a molecular weight of 466.69 g/mol. Its IUPAC name is methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate
PubChem CID102507183
Molecular FormulaC25H42O6Si
Molecular Weight466.69 g/mol
Exact Mass466.28
IUPAC Namemethyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/C(C)[C@@H](OCc1ccc(OC)c(OC)c1)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O6Si/c1-18(11-14-23(26)29-8)24(19(2)16-31-32(9,10)25(3,4)5)30-17-20-12-13-21(27-6)22(15-20)28-7/h11-15,18-19,24H,16-17H2,1-10H3/b14-11+/t18?,19-,24-/m1/s1
InChIKeyMVVOOUABILNHPR-UZKINQEBSA-N
XLogP5.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate?
The IUPAC name of methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate (CID 102507183) is methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate.
What is the SMILES notation for methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate?
The canonical SMILES for methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate is COC(=O)/C=C/C(C)[C@@H](OCc1ccc(OC)c(OC)c1)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate?
The InChIKey is MVVOOUABILNHPR-UZKINQEBSA-N. The full InChI is InChI=1S/C25H42O6Si/c1-18(11-14-23(26)29-8)24(19(2)16-31-32(9,10)25(3,4)5)30-17-20-12-13-21(27-6)22(15-20)28-7/h11-15,18-19,24H,16-17H2,1-10H3/b14-11+/t18?,19-,24-/m1/s1.
What are the key properties of methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate?
methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate has a molecular weight of 466.69 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(3,4-dimethoxyphenyl)methoxy]-4,6-dimethylhept-2-enoate is sourced from PubChem (CID 102507183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).