tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate

C27H46O5Si — CID 71623569

IUPACtert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate
SMILESC/C(=C\CC/C=C(\C)CC[C@@H]1O[C@@]1(C)COC(=O)OC(C)(C)C)CCC(O)C#C[Si](C)(C)C
InChIInChI=1S/C27H46O5Si/c1-21(14-16-23(28)18-19-33(7,8)9)12-10-11-13-22(2)15-17-24-27(6,31-24)20-30-25(29)32-26(3,4)5/h12-13,23-24,28H,10-11,14-17,20H2,1-9H3/b21-12+,22-13+/t23?,24-,27-/m0/s1
InChIKeyMXTSXSOTFNTUOX-VBKDTXCASA-N
MW478.75 g/mol
LogP6.57
Rot. Bonds11

About tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate

tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate (PubChem CID 71623569) has the molecular formula C27H46O5Si and a molecular weight of 478.75 g/mol. Its IUPAC name is tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate
PubChem CID71623569
Molecular FormulaC27H46O5Si
Molecular Weight478.75 g/mol
Exact Mass478.31
IUPAC Nametert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate
SMILESC/C(=C\CC/C=C(\C)CC[C@@H]1O[C@@]1(C)COC(=O)OC(C)(C)C)CCC(O)C#C[Si](C)(C)C
InChIInChI=1S/C27H46O5Si/c1-21(14-16-23(28)18-19-33(7,8)9)12-10-11-13-22(2)15-17-24-27(6,31-24)20-30-25(29)32-26(3,4)5/h12-13,23-24,28H,10-11,14-17,20H2,1-9H3/b21-12+,22-13+/t23?,24-,27-/m0/s1
InChIKeyMXTSXSOTFNTUOX-VBKDTXCASA-N
XLogP6.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 56.57
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate
CID 135024075
tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate
CID 71623568
tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate
CID 71623568

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate?
The IUPAC name of tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate (CID 71623569) is tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate.
What is the SMILES notation for tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate?
The canonical SMILES for tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate is C/C(=C\CC/C=C(\C)CC[C@@H]1O[C@@]1(C)COC(=O)OC(C)(C)C)CCC(O)C#C[Si](C)(C)C.
What is the InChIKey of tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate?
The InChIKey is MXTSXSOTFNTUOX-VBKDTXCASA-N. The full InChI is InChI=1S/C27H46O5Si/c1-21(14-16-23(28)18-19-33(7,8)9)12-10-11-13-22(2)15-17-24-27(6,31-24)20-30-25(29)32-26(3,4)5/h12-13,23-24,28H,10-11,14-17,20H2,1-9H3/b21-12+,22-13+/t23?,24-,27-/m0/s1.
What are the key properties of tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate?
tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate has a molecular weight of 478.75 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S,3S)-3-[(3E,7E)-11-hydroxy-3,8-dimethyl-13-trimethylsilyltrideca-3,7-dien-12-ynyl]-2-methyloxiran-2-yl]methyl carbonate is sourced from PubChem (CID 71623569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).