[(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate

C25H45NO6S2Si — CID 58641984

IUPAC[(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate
SMILESCC[Si](CC)(CC)O[C@@H](C[C@@H]1O[C@@]1(CCC[C@H](C)CO)COS(C)(=O)=O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C25H45NO6S2Si/c1-8-35(9-2,10-3)32-23(20(5)14-22-17-33-21(6)26-22)15-24-25(31-24,18-30-34(7,28)29)13-11-12-19(4)16-27/h14,17,19,23-24,27H,8-13,15-16,18H2,1-7H3/b20-14+/t19-,23-,24-,25-/m0/s1
InChIKeySMKVTVDUVISQPV-GLPWZAHLSA-N
MW547.86 g/mol
LogP5.55
Rot. Bonds17

About [(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate

[(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate (PubChem CID 58641984) has the molecular formula C25H45NO6S2Si and a molecular weight of 547.86 g/mol. Its IUPAC name is [(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate
PubChem CID58641984
Molecular FormulaC25H45NO6S2Si
Molecular Weight547.86 g/mol
Exact Mass547.25
IUPAC Name[(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate
SMILESCC[Si](CC)(CC)O[C@@H](C[C@@H]1O[C@@]1(CCC[C@H](C)CO)COS(C)(=O)=O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C25H45NO6S2Si/c1-8-35(9-2,10-3)32-23(20(5)14-22-17-33-21(6)26-22)15-24-25(31-24,18-30-34(7,28)29)13-11-12-19(4)16-27/h14,17,19,23-24,27H,8-13,15-16,18H2,1-7H3/b20-14+/t19-,23-,24-,25-/m0/s1
InChIKeySMKVTVDUVISQPV-GLPWZAHLSA-N
XLogP5.55
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.86
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate (CID 58641984) is [(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate is CC[Si](CC)(CC)O[C@@H](C[C@@H]1O[C@@]1(CCC[C@H](C)CO)COS(C)(=O)=O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of [(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate?
The InChIKey is SMKVTVDUVISQPV-GLPWZAHLSA-N. The full InChI is InChI=1S/C25H45NO6S2Si/c1-8-35(9-2,10-3)32-23(20(5)14-22-17-33-21(6)26-22)15-24-25(31-24,18-30-34(7,28)29)13-11-12-19(4)16-27/h14,17,19,23-24,27H,8-13,15-16,18H2,1-7H3/b20-14+/t19-,23-,24-,25-/m0/s1.
What are the key properties of [(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate?
[(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate has a molecular weight of 547.86 g/mol, XLogP of 5.55, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(4S)-5-hydroxy-4-methylpentyl]-3-[(E,2S)-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)-2-triethylsilyloxybut-3-enyl]oxiran-2-yl]methyl methanesulfonate is sourced from PubChem (CID 58641984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).