(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

C36H53NO6S2Si — CID 11735100

IUPAC(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
SMILESCOCO[C@H](/C=C/[C@@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)OCOC)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H53NO6S2Si/c1-27(2)33-24-45-35(44)37(33)34(38)23-30(42-26-40-8)22-21-29(41-25-39-7)20-19-28(3)43-46(36(4,5)6,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-18,21-22,27-30,33H,19-20,23-26H2,1-8H3/b22-21+/t28-,29+,30+,33-/m1/s1
InChIKeyJKDDAJICIQQHHF-SJSSMOEJSA-N
MW688.04 g/mol
LogP6.54
Rot. Bonds18

About (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

(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 (PubChem CID 11735100) has the molecular formula C36H53NO6S2Si and a molecular weight of 688.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11735100
Molecular FormulaC36H53NO6S2Si
Molecular Weight688.04 g/mol
Exact Mass687.31
IUPAC Name(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
SMILESCOCO[C@H](/C=C/[C@@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)OCOC)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H53NO6S2Si/c1-27(2)33-24-45-35(44)37(33)34(38)23-30(42-26-40-8)22-21-29(41-25-39-7)20-19-28(3)43-46(36(4,5)6,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-18,21-22,27-30,33H,19-20,23-26H2,1-8H3/b22-21+/t28-,29+,30+,33-/m1/s1
InChIKeyJKDDAJICIQQHHF-SJSSMOEJSA-N
XLogP6.54
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.04
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(2R,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one
CID 60149116
(3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one
CID 71609021
(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-3,6-bis(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-3,6-bis(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one (CID 11735100) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCO[C@H](/C=C/[C@@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)OCOC)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-3,6-bis(methoxymethoxy)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]dec-4-en-1-one?
The InChIKey is JKDDAJICIQQHHF-SJSSMOEJSA-N. The full InChI is InChI=1S/C36H53NO6S2Si/c1-27(2)33-24-45-35(44)37(33)34(38)23-30(42-26-40-8)22-21-29(41-25-39-7)20-19-28(3)43-46(36(4,5)6,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-18,21-22,27-30,33H,19-20,23-26H2,1-8H3/b22-21+/t28-,29+,30+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 688.04 g/mol, XLogP of 6.54, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11735100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).