[7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

C49H92O9Si3 — CID 91132901

IUPAC[7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O[Si](CC)(CC)CC)C(C)C1OC1CC(C)(C=CC=C(C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(OC)C(OC(C)=O)C=CC1C)O[Si](CC)(CC)CC
InChIInChI=1S/C49H92O9Si3/c1-18-42(57-60(22-5,23-6)24-7)39(13)47-43(54-47)36-48(15,58-61(25-8,26-9)27-10)33-28-29-37(11)46-38(12)30-31-44(53-40(14)50)49(16,52-17)34-32-41(35-45(51)55-46)56-59(19-2,20-3)21-4/h28-31,33,38-39,41-44,46-47H,18-27,32,34-36H2,1-17H3
InChIKeyWKGBUDMVYVANDP-UHFFFAOYSA-N
MW909.52 g/mol
LogP12.88
Rot. Bonds25

About [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

[7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 91132901) has the molecular formula C49H92O9Si3 and a molecular weight of 909.52 g/mol. Its IUPAC name is [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID91132901
Molecular FormulaC49H92O9Si3
Molecular Weight909.52 g/mol
Exact Mass908.60
IUPAC Name[7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O[Si](CC)(CC)CC)C(C)C1OC1CC(C)(C=CC=C(C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(OC)C(OC(C)=O)C=CC1C)O[Si](CC)(CC)CC
InChIInChI=1S/C49H92O9Si3/c1-18-42(57-60(22-5,23-6)24-7)39(13)47-43(54-47)36-48(15,58-61(25-8,26-9)27-10)33-28-29-37(11)46-38(12)30-31-44(53-40(14)50)49(16,52-17)34-32-41(35-45(51)55-46)56-59(19-2,20-3)21-4/h28-31,33,38-39,41-44,46-47H,18-27,32,34-36H2,1-17H3
InChIKeyWKGBUDMVYVANDP-UHFFFAOYSA-N
XLogP12.88
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.52
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (CID 91132901) is [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is CCC(O[Si](CC)(CC)CC)C(C)C1OC1CC(C)(C=CC=C(C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(OC)C(OC(C)=O)C=CC1C)O[Si](CC)(CC)CC.
What is the InChIKey of [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is WKGBUDMVYVANDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92O9Si3/c1-18-42(57-60(22-5,23-6)24-7)39(13)47-43(54-47)36-48(15,58-61(25-8,26-9)27-10)33-28-29-37(11)46-38(12)30-31-44(53-40(14)50)49(16,52-17)34-32-41(35-45(51)55-46)56-59(19-2,20-3)21-4/h28-31,33,38-39,41-44,46-47H,18-27,32,34-36H2,1-17H3.
What are the key properties of [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
[7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 909.52 g/mol, XLogP of 12.88, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 91132901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).