[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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 87220429

IUPAC[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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
SMILESCCOC(C)OC(C)(/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)C(C)C)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C/C1C)CC1OC1C(C)C(CC)OC
InChIInChI=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/b25-24+,27-22+,32-23+
InChIKeyRPBKYUAMIKKYIF-HOZLANHPSA-N
MW839.24 g/mol
LogP10.02
Rot. Bonds23

About [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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

[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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 87220429) has the molecular formula C46H82O11Si and a molecular weight of 839.24 g/mol. Its IUPAC name is [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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 CID87220429
Molecular FormulaC46H82O11Si
Molecular Weight839.24 g/mol
Exact Mass838.56
IUPAC Name[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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
SMILESCCOC(C)OC(C)(/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)C(C)C)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C/C1C)CC1OC1C(C)C(CC)OC
InChIInChI=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/b25-24+,27-22+,32-23+
InChIKeyRPBKYUAMIKKYIF-HOZLANHPSA-N
XLogP10.02
TPSA120.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.24
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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 [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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 87220429) is [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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 [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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 [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)C(C)C)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C/C1C)CC1OC1C(C)C(CC)OC.
What is the InChIKey of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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-HOZLANHPSA-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/b25-24+,27-22+,32-23+.
What are the key properties of [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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?
[(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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 [(4E)-10-[diethyl(propan-2-yl)silyl]oxy-7-(1-ethoxyethoxy)-2-[(2E,4E)-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 87220429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).