[(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate

C39H52O7Si — CID 56590733

IUPAC[(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate
SMILESC=C/C=C(\C[C@@H](C[C@H]1OC(C)(C)O[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/C=O
InChIInChI=1S/C39H52O7Si/c1-11-19-30(35(43-29(3)41)36(42)38(7,8)24-18-25-40)26-31(27-34-28(2)44-39(9,10)45-34)46-47(37(4,5)6,32-20-14-12-15-21-32)33-22-16-13-17-23-33/h11-25,28,31,34-35H,1,26-27H2,2-10H3/b24-18+,30-19+/t28-,31+,34-,35+/m1/s1
InChIKeyIBLZQVXRIXPRPO-KMHLBYDISA-N
MW660.92 g/mol
LogP6.65
Rot. Bonds15

About [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate

[(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate (PubChem CID 56590733) has the molecular formula C39H52O7Si and a molecular weight of 660.92 g/mol. Its IUPAC name is [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate.

Molecular Properties

Compound Name[(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate
PubChem CID56590733
Molecular FormulaC39H52O7Si
Molecular Weight660.92 g/mol
Exact Mass660.35
IUPAC Name[(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate
SMILESC=C/C=C(\C[C@@H](C[C@H]1OC(C)(C)O[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/C=O
InChIInChI=1S/C39H52O7Si/c1-11-19-30(35(43-29(3)41)36(42)38(7,8)24-18-25-40)26-31(27-34-28(2)44-39(9,10)45-34)46-47(37(4,5)6,32-20-14-12-15-21-32)33-22-16-13-17-23-33/h11-25,28,31,34-35H,1,26-27H2,2-10H3/b24-18+,30-19+/t28-,31+,34-,35+/m1/s1
InChIKeyIBLZQVXRIXPRPO-KMHLBYDISA-N
XLogP6.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.92
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate?
The IUPAC name of [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate (CID 56590733) is [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate.
What is the SMILES notation for [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate?
The canonical SMILES for [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate is C=C/C=C(\C[C@@H](C[C@H]1OC(C)(C)O[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/C=O.
What is the InChIKey of [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate?
The InChIKey is IBLZQVXRIXPRPO-KMHLBYDISA-N. The full InChI is InChI=1S/C39H52O7Si/c1-11-19-30(35(43-29(3)41)36(42)38(7,8)24-18-25-40)26-31(27-34-28(2)44-39(9,10)45-34)46-47(37(4,5)6,32-20-14-12-15-21-32)33-22-16-13-17-23-33/h11-25,28,31,34-35H,1,26-27H2,2-10H3/b24-18+,30-19+/t28-,31+,34-,35+/m1/s1.
What are the key properties of [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate?
[(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate has a molecular weight of 660.92 g/mol, XLogP of 6.65, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5S,8E)-4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-7,7-dimethyl-6,10-dioxodeca-1,3,8-trien-5-yl] acetate is sourced from PubChem (CID 56590733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).