(E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one

C31H51NO3S2Si — CID 42604606

IUPAC(E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC(=O)N1C(=S)SC[C@@H]1c1c(C)cc(C)cc1C)O[Si](CC)(CC)CC
InChIInChI=1S/C31H51NO3S2Si/c1-11-15-16-22(6)30(34-10)25(9)27(35-38(12-2,13-3)14-4)19-28(33)32-26(20-37-31(32)36)29-23(7)17-21(5)18-24(29)8/h11,15,17-18,22,25-27,30H,12-14,16,19-20H2,1-10H3/b15-11+/t22-,25-,26+,27+,30+/m0/s1
InChIKeyGFVJQANGDKOYKC-RAIQGTIVSA-N
MW577.97 g/mol
LogP8.55
Rot. Bonds14

About (E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one

(E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one (PubChem CID 42604606) has the molecular formula C31H51NO3S2Si and a molecular weight of 577.97 g/mol. Its IUPAC name is (E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one.

Molecular Properties

Compound Name(E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one
PubChem CID42604606
Molecular FormulaC31H51NO3S2Si
Molecular Weight577.97 g/mol
Exact Mass577.31
IUPAC Name(E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC(=O)N1C(=S)SC[C@@H]1c1c(C)cc(C)cc1C)O[Si](CC)(CC)CC
InChIInChI=1S/C31H51NO3S2Si/c1-11-15-16-22(6)30(34-10)25(9)27(35-38(12-2,13-3)14-4)19-28(33)32-26(20-37-31(32)36)29-23(7)17-21(5)18-24(29)8/h11,15,17-18,22,25-27,30H,12-14,16,19-20H2,1-10H3/b15-11+/t22-,25-,26+,27+,30+/m0/s1
InChIKeyGFVJQANGDKOYKC-RAIQGTIVSA-N
XLogP8.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.97
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one?
The IUPAC name of (E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one (CID 42604606) is (E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one.
What is the SMILES notation for (E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one?
The canonical SMILES for (E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC(=O)N1C(=S)SC[C@@H]1c1c(C)cc(C)cc1C)O[Si](CC)(CC)CC.
What is the InChIKey of (E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one?
The InChIKey is GFVJQANGDKOYKC-RAIQGTIVSA-N. The full InChI is InChI=1S/C31H51NO3S2Si/c1-11-15-16-22(6)30(34-10)25(9)27(35-38(12-2,13-3)14-4)19-28(33)32-26(20-37-31(32)36)29-23(7)17-21(5)18-24(29)8/h11,15,17-18,22,25-27,30H,12-14,16,19-20H2,1-10H3/b15-11+/t22-,25-,26+,27+,30+/m0/s1.
What are the key properties of (E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one?
(E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one has a molecular weight of 577.97 g/mol, XLogP of 8.55, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R,5R,6S)-5-methoxy-4,6-dimethyl-1-[(4S)-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-1,3-thiazolidin-3-yl]-3-triethylsilyloxydec-8-en-1-one is sourced from PubChem (CID 42604606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).