(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one

C27H45NO4SSi — CID 102153475

IUPAC(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one
SMILESCc1cc(C)c([C@@H]2COC(=S)N2C(=O)C[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)c(C)c1
InChIInChI=1S/C27H45NO4SSi/c1-16(2)25(32-34(10,11)27(7,8)9)20(6)22(29)14-23(30)28-21(15-31-26(28)33)24-18(4)12-17(3)13-19(24)5/h12-13,16,20-22,25,29H,14-15H2,1-11H3/t20-,21-,22-,25-/m0/s1
InChIKeyLDBVWNXARMFUDX-UEOMBKFZSA-N
MW507.81 g/mol
LogP6.23
Rot. Bonds8

About (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one

(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one (PubChem CID 102153475) has the molecular formula C27H45NO4SSi and a molecular weight of 507.81 g/mol. Its IUPAC name is (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one.

Molecular Properties

Compound Name(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one
PubChem CID102153475
Molecular FormulaC27H45NO4SSi
Molecular Weight507.81 g/mol
Exact Mass507.28
IUPAC Name(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one
SMILESCc1cc(C)c([C@@H]2COC(=S)N2C(=O)C[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)c(C)c1
InChIInChI=1S/C27H45NO4SSi/c1-16(2)25(32-34(10,11)27(7,8)9)20(6)22(29)14-23(30)28-21(15-31-26(28)33)24-18(4)12-17(3)13-19(24)5/h12-13,16,20-22,25,29H,14-15H2,1-11H3/t20-,21-,22-,25-/m0/s1
InChIKeyLDBVWNXARMFUDX-UEOMBKFZSA-N
XLogP6.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.81
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one?
The IUPAC name of (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one (CID 102153475) is (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one.
What is the SMILES notation for (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one?
The canonical SMILES for (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one is Cc1cc(C)c([C@@H]2COC(=S)N2C(=O)C[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)c(C)c1.
What is the InChIKey of (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one?
The InChIKey is LDBVWNXARMFUDX-UEOMBKFZSA-N. The full InChI is InChI=1S/C27H45NO4SSi/c1-16(2)25(32-34(10,11)27(7,8)9)20(6)22(29)14-23(30)28-21(15-31-26(28)33)24-18(4)12-17(3)13-19(24)5/h12-13,16,20-22,25,29H,14-15H2,1-11H3/t20-,21-,22-,25-/m0/s1.
What are the key properties of (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one?
(3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one has a molecular weight of 507.81 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-oxazolidin-3-yl]heptan-1-one is sourced from PubChem (CID 102153475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).