tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane

C30H46O5Si — CID 11295275

IUPACtert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane
SMILESC=CC[C@@H](C[C@@H](OCc1ccc(OC)cc1)[C@@H](C)OCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H46O5Si/c1-9-13-28(35-36(7,8)30(3,4)5)20-29(33-22-26-16-18-27(31-6)19-17-26)24(2)34-23-32-21-25-14-11-10-12-15-25/h9-12,14-19,24,28-29H,1,13,20-23H2,2-8H3/t24-,28+,29-/m1/s1
InChIKeyYCUNTLLMRVNNER-OFQAEJFBSA-N
MW514.78 g/mol
LogP7.52
Rot. Bonds16

About tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane

tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane (PubChem CID 11295275) has the molecular formula C30H46O5Si and a molecular weight of 514.78 g/mol. Its IUPAC name is tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane
PubChem CID11295275
Molecular FormulaC30H46O5Si
Molecular Weight514.78 g/mol
Exact Mass514.31
IUPAC Nametert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane
SMILESC=CC[C@@H](C[C@@H](OCc1ccc(OC)cc1)[C@@H](C)OCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H46O5Si/c1-9-13-28(35-36(7,8)30(3,4)5)20-29(33-22-26-16-18-27(31-6)19-17-26)24(2)34-23-32-21-25-14-11-10-12-15-25/h9-12,14-19,24,28-29H,1,13,20-23H2,2-8H3/t24-,28+,29-/m1/s1
InChIKeyYCUNTLLMRVNNER-OFQAEJFBSA-N
XLogP7.52
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.78
LogP ≤ 57.52
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane (CID 11295275) is tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane is C=CC[C@@H](C[C@@H](OCc1ccc(OC)cc1)[C@@H](C)OCOCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane?
The InChIKey is YCUNTLLMRVNNER-OFQAEJFBSA-N. The full InChI is InChI=1S/C30H46O5Si/c1-9-13-28(35-36(7,8)30(3,4)5)20-29(33-22-26-16-18-27(31-6)19-17-26)24(2)34-23-32-21-25-14-11-10-12-15-25/h9-12,14-19,24,28-29H,1,13,20-23H2,2-8H3/t24-,28+,29-/m1/s1.
What are the key properties of tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane?
tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane has a molecular weight of 514.78 g/mol, XLogP of 7.52, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S,6R,7R)-6-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethoxy)oct-1-en-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 11295275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).