(E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one

C34H49NO5S2Si — CID 10995841

IUPAC(E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one
SMILESCOCO[C@H](/C=C/[C@H](O)CC(=O)N1C(=S)SC[C@@H]1C(C)C)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H49NO5S2Si/c1-25(2)31-23-42-33(41)35(31)32(37)22-27(36)19-21-28(39-24-38-7)20-18-26(3)40-43(34(4,5)6,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-17,19,21,25-28,31,36H,18,20,22-24H2,1-7H3/b21-19+/t26-,27+,28+,31-/m1/s1
InChIKeyMLQCOIKPLXXTSL-QWUCYMJKSA-N
MW643.99 g/mol
LogP5.91
Rot. Bonds15

About (E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one

(E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one (PubChem CID 10995841) has the molecular formula C34H49NO5S2Si and a molecular weight of 643.99 g/mol. Its IUPAC name is (E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one.

Molecular Properties

Compound Name(E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one
PubChem CID10995841
Molecular FormulaC34H49NO5S2Si
Molecular Weight643.99 g/mol
Exact Mass643.28
IUPAC Name(E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one
SMILESCOCO[C@H](/C=C/[C@H](O)CC(=O)N1C(=S)SC[C@@H]1C(C)C)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H49NO5S2Si/c1-25(2)31-23-42-33(41)35(31)32(37)22-27(36)19-21-28(39-24-38-7)20-18-26(3)40-43(34(4,5)6,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-17,19,21,25-28,31,36H,18,20,22-24H2,1-7H3/b21-19+/t26-,27+,28+,31-/m1/s1
InChIKeyMLQCOIKPLXXTSL-QWUCYMJKSA-N
XLogP5.91
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.99
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethyl-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hept-4-en-1-one
CID 12158961
(2R,3R,4E,9R,10E,12E,14R,15R)-15-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-methoxy-14-(methoxymethoxy)-2,4,10-trimethyl-15-phenyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]pentadeca-4,10,12-trien-1-one
CID 135026632
(E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3,6-bis(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one
CID 11735100
(E,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one
CID 17748122
(Z,3R,6S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)dec-4-en-1-one
CID 54768583
(E,3R)-1-[(4S)-3-acetyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhex-4-en-1-one
CID 101867151
(3R,4E,6E,11S)-11-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dodeca-4,6-dien-1-one
CID 102600562

Frequently Asked Questions

What is the IUPAC name of (E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one?
The IUPAC name of (E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one (CID 10995841) is (E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one.
What is the SMILES notation for (E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one?
The canonical SMILES for (E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one is COCO[C@H](/C=C/[C@H](O)CC(=O)N1C(=S)SC[C@@H]1C(C)C)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one?
The InChIKey is MLQCOIKPLXXTSL-QWUCYMJKSA-N. The full InChI is InChI=1S/C34H49NO5S2Si/c1-25(2)31-23-42-33(41)35(31)32(37)22-27(36)19-21-28(39-24-38-7)20-18-26(3)40-43(34(4,5)6,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-17,19,21,25-28,31,36H,18,20,22-24H2,1-7H3/b21-19+/t26-,27+,28+,31-/m1/s1.
What are the key properties of (E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one?
(E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one has a molecular weight of 643.99 g/mol, XLogP of 5.91, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,6S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one is sourced from PubChem (CID 10995841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).