(5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C31H54O5SSi — CID 73054699

IUPAC(5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(C[C@@H](CCCCCCCCCC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C31H54O5SSi/c1-25-22-31(29(34)35-25,37-28-20-16-13-17-21-28)23-27(36-38(5,6)30(2,3)4)19-15-12-10-8-7-9-11-14-18-26(33)24-32/h13,16-17,20-21,25-27,32-33H,7-12,14-15,18-19,22-24H2,1-6H3/t25-,26+,27+,31?/m0/s1
InChIKeyXROPKRFQXIHLDR-SWPWINHYSA-N
MW566.92 g/mol
LogP7.89
Rot. Bonds18

About (5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 73054699) has the molecular formula C31H54O5SSi and a molecular weight of 566.92 g/mol. Its IUPAC name is (5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID73054699
Molecular FormulaC31H54O5SSi
Molecular Weight566.92 g/mol
Exact Mass566.35
IUPAC Name(5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1CC(C[C@@H](CCCCCCCCCC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C31H54O5SSi/c1-25-22-31(29(34)35-25,37-28-20-16-13-17-21-28)23-27(36-38(5,6)30(2,3)4)19-15-12-10-8-7-9-11-14-18-26(33)24-32/h13,16-17,20-21,25-27,32-33H,7-12,14-15,18-19,22-24H2,1-6H3/t25-,26+,27+,31?/m0/s1
InChIKeyXROPKRFQXIHLDR-SWPWINHYSA-N
XLogP7.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 73054699) is (5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is C[C@H]1CC(C[C@@H](CCCCCCCCCC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is XROPKRFQXIHLDR-SWPWINHYSA-N. The full InChI is InChI=1S/C31H54O5SSi/c1-25-22-31(29(34)35-25,37-28-20-16-13-17-21-28)23-27(36-38(5,6)30(2,3)4)19-15-12-10-8-7-9-11-14-18-26(33)24-32/h13,16-17,20-21,25-27,32-33H,7-12,14-15,18-19,22-24H2,1-6H3/t25-,26+,27+,31?/m0/s1.
What are the key properties of (5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 566.92 g/mol, XLogP of 7.89, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13,14-dihydroxytetradecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 73054699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).