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

C23H44O4Si — CID 53231662

IUPAC[(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@H](C[C@H](C[C@H](CCCCC)OC)O[Si](C)(C)C(C)(C)C)OC(=O)C=C
InChIInChI=1S/C23H44O4Si/c1-10-13-14-16-19(25-7)17-21(27-28(8,9)23(4,5)6)18-20(15-11-2)26-22(24)12-3/h11-12,19-21H,2-3,10,13-18H2,1,4-9H3/t19-,20+,21-/m0/s1
InChIKeyKIZUWKCWYSRKMX-HBMCJLEFSA-N
MW412.69 g/mol
LogP6.43
Rot. Bonds15

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

[(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate (PubChem CID 53231662) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is [(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate
PubChem CID53231662
Molecular FormulaC23H44O4Si
Molecular Weight412.69 g/mol
Exact Mass412.30
IUPAC Name[(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@H](C[C@H](C[C@H](CCCCC)OC)O[Si](C)(C)C(C)(C)C)OC(=O)C=C
InChIInChI=1S/C23H44O4Si/c1-10-13-14-16-19(25-7)17-21(27-28(8,9)23(4,5)6)18-20(15-11-2)26-22(24)12-3/h11-12,19-21H,2-3,10,13-18H2,1,4-9H3/t19-,20+,21-/m0/s1
InChIKeyKIZUWKCWYSRKMX-HBMCJLEFSA-N
XLogP6.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 56.43
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 [(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate?
The IUPAC name of [(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate (CID 53231662) is [(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate.
What is the SMILES notation for [(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate?
The canonical SMILES for [(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate is C=CC[C@H](C[C@H](C[C@H](CCCCC)OC)O[Si](C)(C)C(C)(C)C)OC(=O)C=C.
What is the InChIKey of [(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate?
The InChIKey is KIZUWKCWYSRKMX-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H44O4Si/c1-10-13-14-16-19(25-7)17-21(27-28(8,9)23(4,5)6)18-20(15-11-2)26-22(24)12-3/h11-12,19-21H,2-3,10,13-18H2,1,4-9H3/t19-,20+,21-/m0/s1.
What are the key properties of [(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate?
[(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate has a molecular weight of 412.69 g/mol, XLogP of 6.43, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxytridec-1-en-4-yl] prop-2-enoate is sourced from PubChem (CID 53231662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).