[10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C46H82O11Si — CID 91449080

About [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 91449080) has the molecular formula C46H82O11Si and a molecular weight of 839.24 g/mol. Its IUPAC name is [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

• Compound Name: [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• PubChem CID: 91449080
• Molecular Formula: C46H82O11Si
• Molecular Weight: 839.24 g/mol
• Exact Mass: 838.56
• IUPAC Name: [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
• SMILES: CCOC(C)OC(C)(C=CC=C(C)C1OC(=O)CC(O[Si](CC)(CC)C(C)C)CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC1C)CC1OC1C(C)C(CC)OC
• InChI: InChI=1S/C46H82O11Si/c1-17-39(49-16)34(10)44-40(53-44)30-45(14,55-36(12)50-18-2)27-22-23-32(8)43-33(9)24-25-41(52-35(11)47)46(15,56-37(13)51-19-3)28-26-38(29-42(48)54-43)57-58(20-4,21-5)31(6)7/h22-25,27,31,33-34,36-41,43-44H,17-21,26,28-30H2,1-16H3
• InChIKey: RPBKYUAMIKKYIF-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 120.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.24
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The IUPAC name of [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 91449080) is [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

What is the SMILES notation for [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The canonical SMILES for [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCOC(C)OC(C)(C=CC=C(C)C1OC(=O)CC(O[Si](CC)(CC)C(C)C)CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC1C)CC1OC1C(C)C(CC)OC.

What is the InChIKey of [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

The InChIKey is RPBKYUAMIKKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82O11Si/c1-17-39(49-16)34(10)44-40(53-44)30-45(14,55-36(12)50-18-2)27-22-23-32(8)43-33(9)24-25-41(52-35(11)47)46(15,56-37(13)51-19-3)28-26-38(29-42(48)54-43)57-58(20-4,21-5)31(6)7/h22-25,27,31,33-34,36-41,43-44H,17-21,26,28-30H2,1-16H3.

What are the key properties of [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?

[10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 839.24 g/mol, XLogP of 10.02, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[6-(1-ethoxyethoxy)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 91449080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).