[(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate

C27H52O4Si — CID 71606682

IUPAC[(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@@H](C[C@H](C[C@@H](CCCCCCCCC)OC)O[Si](C)(C)C(C)(C)C)OC(=O)C=C
InChIInChI=1S/C27H52O4Si/c1-10-13-14-15-16-17-18-20-23(29-7)21-25(31-32(8,9)27(4,5)6)22-24(19-11-2)30-26(28)12-3/h11-12,23-25H,2-3,10,13-22H2,1,4-9H3/t23-,24+,25+/m1/s1
InChIKeyUPPQWGIFWIUABI-DSITVLBTSA-N
MW468.80 g/mol
LogP7.99
Rot. Bonds19

About [(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate

[(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate (PubChem CID 71606682) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is [(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate
PubChem CID71606682
Molecular FormulaC27H52O4Si
Molecular Weight468.80 g/mol
Exact Mass468.36
IUPAC Name[(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@@H](C[C@H](C[C@@H](CCCCCCCCC)OC)O[Si](C)(C)C(C)(C)C)OC(=O)C=C
InChIInChI=1S/C27H52O4Si/c1-10-13-14-15-16-17-18-20-23(29-7)21-25(31-32(8,9)27(4,5)6)22-24(19-11-2)30-26(28)12-3/h11-12,23-25H,2-3,10,13-22H2,1,4-9H3/t23-,24+,25+/m1/s1
InChIKeyUPPQWGIFWIUABI-DSITVLBTSA-N
XLogP7.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate?
The IUPAC name of [(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate (CID 71606682) is [(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate.
What is the SMILES notation for [(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate?
The canonical SMILES for [(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate is C=CC[C@@H](C[C@H](C[C@@H](CCCCCCCCC)OC)O[Si](C)(C)C(C)(C)C)OC(=O)C=C.
What is the InChIKey of [(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate?
The InChIKey is UPPQWGIFWIUABI-DSITVLBTSA-N. The full InChI is InChI=1S/C27H52O4Si/c1-10-13-14-15-16-17-18-20-23(29-7)21-25(31-32(8,9)27(4,5)6)22-24(19-11-2)30-26(28)12-3/h11-12,23-25H,2-3,10,13-22H2,1,4-9H3/t23-,24+,25+/m1/s1.
What are the key properties of [(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate?
[(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate has a molecular weight of 468.80 g/mol, XLogP of 7.99, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxyheptadec-1-en-4-yl] prop-2-enoate is sourced from PubChem (CID 71606682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).